Computational insights into structural,electronic, and optical properties of Janus GeSO monolayer

Although O is an element of chalcogen group, the study of two-dimensional (2D) O-based Janus dichalcogenides/monochalcogenides, especially their 1T-phase, has not been given sufficient attention. In this work, we systematically investigate the structural, electronic, and optical properties of 1T Janus GeSO monolayer by using the density functional theory. Via the analysis of phonon spectrum and evaluation of elastic constants, the GeSO monolayer is confirmed to be dynamically and mechanically stable. Calculated results for the elastic constants demonstrate that the Janus GeSO monolayer is much mechanically flexible than other 2D materials due to its small Young''s modulus. At the ground state, while both GeS₂ and GeO₂ monolayers are indirect semiconductors, the Janus GeSO monolayer is found to be a direct band gap semiconductor. Further, effective masses of both electrons and holes are predicted to be directionally isotropic. The Janus GeSO monolayer has a broad absorption spectrum, which is activated from the visible light region and its absorption intensity is very high in the near-ultraviolet region. The calculated results not only systematically provide the fundamental physical properties of GeSO monolayer, but also stimulate scientists to further studying its importance both theoretically and experimentally.

Although O is an element of chalcogen group, the study of two-dimensional (2D) O-based Janus dichalcogenides/monochalcogenides, especially their 1T-phase, has not been given sufficient attention.     

Strain-tunable electronic and optical properties of BC3 monolayer

Two-dimensional layered nanostructures with unique electronic and optical properties may hold great potential in nanoelectronics and optoelectronics applications. In this work, structural stability, elastic, electronic, and optical properties of BC₃ monolayers have been investigated using a first-principles study. The BC₃ monolayer can be regarded as a series of hexagonal C rings with the connections of B atoms, which has been tested to be highly dynamically stable. The in-plane stiffness is 316.2 N cm⁻¹, potentially rivalling graphene. A screened hybrid density functional HSE06 is used to calculate the electronic and optical properties. It is found that the BC₃ monolayer is an indirect band gap semiconductor with a moderate gap energy of 1.839 eV. Spatial charge distribution to the valence band maximum and the conduction band minimum is analyzed to explore the origin of indirect band gap features. By calculating the complex dielectric function, optical properties considered as excitonic effects are discussed. Besides, the effects of various in-plane strains on electronic and optical properties are explored. Our results of good structural stability, moderate and tunable band gap, and strain-controllable optical properties suggest that the BC₃ monolayer holds great promise in the applications of nanoelectronic and optoelectronic devices.

The BC₃ monolayer holds great promise in the applications of nanoelectronic and optoelectronic devices due to its good structural stability, moderate and tunable band gap, and strain-controllable optical properties.     

Structural,elastic, and electronic properties of chemically functionalized boron phosphide monolayer

Surface functionalization is one of the useful techniques for modulating the mechanical and electronic properties of two-dimensional systems. In the present study, we investigate the structural, elastic, and electronic properties of hexagonal boron phosphide monolayer functionalized by Br and Cl atoms using first-principles predictions. Once surface-functionalized with Br/Cl atoms, the planar structure of BP monolayer is transformed to the low-buckled lattice with the bucking constant of about 0.6 Å for all four configurations of functionalized boron phosphide, i.e., Cl–BP–Cl, Cl–BP–Br, Br–BP–Cl, and Br–BP–Br. The stability of functionalized BP monolayers is confirmed via their phonon spectra analysis and ab initio molecular dynamics simulations. Our calculations indicate that the functionalized BP monolayers possess a fully isotropic elastic characteristic with the perfect circular shape of the angle-dependent Young''s modulus and Poisson''s ratio due to the hexagonal symmetry. The Cl–BP–Cl is the most stiff with the Young''s modulus C_2D = 43.234 N m⁻¹. All four configurations of the functionalized boron phosphide are direct semiconductors with a larger band gap than that of a pure BP monolayer. The outstanding stability, isotropic elastic properties, and moderate band gap make functionalized boron phosphide a very intriguing candidate for next-generation nanoelectromechanical devices.

Surface functionalization is one of the useful techniques for modulating the mechanical and electronic properties of two-dimensional systems.     

2D BeP2 monolayer: investigation of electronic and optical properties by driven modulated strain

Recently, the two-dimensional (2D) material beryllium diphosphide (BeP₂) has attracted significant attention for potential device applications due to its Dirac semimetal state, dynamic and thermal stability, and high carrier mobility. In this work, we investigated its electronic and optical properties under biaxial Lagrangian strain using density functional theory (DFT). Electronic band gaps and effective charge carrier mass were highly sensitive to the Lagrangian strain of BeP₂ monolayer. The bandgaps of BeP₂ varied from 0 eV to 0.30 eV for 2% to 8% strain, where the strain range is based on the final stable condition of the system. The absorption spectra for the dielectric properties show the highest absorption peaks in the infrared (IR) region. These abundant strain-dependent studies of the BeP₂ monolayer provide guidelines for its application in infrared sensors and devices.

BeP₂ monolayer is a promising material for the novel IR optical device.     

Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties

Using density functional theory, we investigate a novel two-dimensional silicon bismotide (SiBi) that has a layered GaSe-like crystal structure. Ab initio molecular dynamic simulations and phonon dispersion calculations suggest its good thermal and dynamical stability. The SiBi monolayer is a semiconductor with a narrow indirect bandgap of 0.4 eV. Our results show that the indirect bandgap decreases as the number of layers increases, and when the number of layers is more than six layers, direct-to-indirect bandgap switching occurs. The SiBi bilayer is found to be very sensitive to an E-field. The bandgap monotonically decreases in response to uniaxial and biaxial compressive strain, and reaches 0.2 eV at 5%, while at 6%, the semiconductor becomes a metal. For both uniaxial and biaxial tensile strains, the material remains a semiconductor and indirect-to-direct bandgap transition occurs at a strain of 3%. Compared to a SiBi monolayer with a layer thickness of 4.89 Å, the bandgap decreases with either increasing or decreasing layer thickness, and at a thicknesses of 4.59 to 5.01 Å, the semiconductor-to-metal transition happens. In addition, under pressure, the semiconducting character of the SiBi bilayer with a 0.25 eV direct bandgap is preserved. Our results demonstrate that the SiBi nanosheet is a promising candidate for designing high-speed low-dissipation devices.

The modulation of the electronic properties of SiBi monolayer via external means, including layer thickness, electric field and mechanical strain are explored with DFT method.     

Effect of vacancies on the structural and electronic properties of Ti2CO2

Ti₂CO₂ MXene is widely considered as a potential candidate material for sensors and optical devices. In this paper, first-principles calculations are performed to investigate the structural and electronic properties of pristine and vacancy defect Ti₂CO₂ monolayer. The results indicate that C-vacancy is energetically more favorable than Ti-vacancy and O-vacancy because of the smaller formation energy of C vacancy. The introduction of vacancy defects results in the transition from semiconductor to metal, and improves the electronic conductivities of Ti₂CO₂ monolayer. The introduction of C and O vacancies causes the Ti-d state to split into several peaks in the energy range of 0 to 2 eV, while the introduction of Ti vacancy makes the Ti-d state weaker and the C-p state stronger. Furthermore, the work function can be effectively engineered by vacancy defects.

Ti₂CO₂ MXene is widely considered as a potential candidate material for sensors and optical devices.     

Investigation of the structural,electronic, and optical properties of Mn-doped CsPbCl3: theory and experiment

Wide energy gap inorganic halide perovskites have become emerging candidates for potential applications in modern optoelectronics devices. However, to date, these semiconducting compounds have not been explored theoretically to a significant extent. Herein, we performed ab initio computations to explain the structural, electronic and optical behaviour of inorganic CsPbCl₃ and Mn-doped CsPbCl₃ nanocrystals (NCs). We also synthesized these NCs and further validated our experimental results with density functional theory (DFT) calculations. The results provide insight into the effect of Mn doping on the important properties of CsPbCl₃ NCs such as their lattice parameter, electronic band structure, density of states, dielectric constant, absorption coefficient and refractive index. After geometry optimization using the Limited-memory Broyden–Fletcher–Goldfarb–Shanno (LBFGS) algorithm, a reduction in the lattice parameter from 5.605 Å to 5.574 Å was observed after doping Mn in the CsPbCl₃ NCs, which is in good agreement with the calculated results from the X-ray diffraction (XRD) pattern (5.610 Å to 5.580 Å) and high-resolution transmission electron microscopy (HRTEM) images (5.603 Å to 5.575 Å). The incorporation of Mn in CsPbCl₃ was observed in the electronic band structure in the form of additional states present in the energy gap and an increment in the band gap of the CsPbCl₃ NCs. This result is consistent with the photoluminescence (PL) plot, which showed dual color emission in the case of the Mn-doped CsPbCl₃, which is attributed to the Mn²⁺ d-band to d-band transition. The partial density of states (PDOS) of the Mn-doped CsPbCl₃ NCs clearly indicates the contribution of the Mn 3d orbitals to the upper valence band and conduction band together with the contribution of the Pb 6p and Cl 3p orbitals. Moreover, a blue-shift phenomenon was observed from the dielectric constant and absorption coefficient spectra, which is due to the incorporation of Mn in CsPbCl₃. Also, a significant peak was observed in the absorption coefficient and dielectric constant spectra around 2.08 eV, which is in good agreement with the PL plot. This DFT study with experimental observation provides a way to investigate this type of compound and to tailor its interesting characteristics through doping.

Wide energy gap inorganic halide perovskites have become emerging candidates for potential applications in modern optoelectronics devices.     

First-principles study of structural,elastic and electronic properties of naphyne and naphdiyne

The structural, elastic and electronic properties of 2D naphyne and naphdiyne sheets, which consist of naphthyl rings and acetylenic linkages, are investigated using first-principles calculations. Both naphyne and naphdiyne belong to the orthorhombic lattice family and exhibit the Cmmm plane group. The structural stability of naphyne and naphdiyne are comparable to those of experimentally synthesized graphdiyne and graphtetrayne, respectively. The increase of acetylenic linkages provides naphdiyne with a larger pore size, a lower planar packing density and a lower in-plane stiffness than naphyne. Naphyne is found to be an indirect semiconductor with a band gap of 0.273 eV, while naphdiyne has no band gap and has a Dirac point. The band gaps of naphyne and naphdiyne are found to be modified by applied strain in the elastic range. These facts make naphyne and naphdiyne potential candidates for a wide variety of membrane separations and for fabrication of soft and strain-tunable nanoelectronic devices.

Naphyne and naphdiyne exhibit comparable stability to synthesized graphdiyne and graphtetrayne, and they show potential applications on membrane separations and fabrication of strain-tunable nanoelectronic devices.     

Influence of gamma-ray irradiation and post-annealing studies on pentacene films: the anisotropic effects on structural and electronic properties

In this work, γ-ray irradiation effects on pentacene thin films are investigated in terms of the change in the crystallinity, and electronic structure as well as chemical states of the film. The pentacene films are γ-irradiated up to 3 kGy and then characterized using synchrotron X-ray diffraction, near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectroscopy. We found that γ-ray irradiation creates defects, resulting in a decrease of X-ray diffraction intensity both in the plane normal and in-plane directions. From angle dependent NEXAFS; the transition of C 1s to π* orbital for irradiated samples increases; suggesting that the unoccupied π* states enhance due to defects or radical formation in pentacene thin films. Additionally, the in-plane resistivity shows a decreasing trend of resistance after irradiation. This trend of increase in conductivity is also consistent with C 1s to π transition, which manifests the increase in carrier concentration. Hall effect measurements further confirmed the increase in carrier concentration as a function of dose; however, the mobility of the sample decreases as the dose rate increases due to the defects created. By post-irradiation annealing, the thin film phase diffraction intensity can be recovered. Altogether, the anisotropic studies on pentacene films disclosed that the irradiation leads to defect formation along in-plane and plane normal directions. Overall, these results suggest that pentacene is one of the robust organic electronic materials; whose structure remains mostly intact even after irradiation up to a dose of 3 kGy.

In this work, γ-ray irradiation effects on pentacene thin films are investigated in terms of the change in the crystallinity, and electronic structure as well as chemical states of the film.     

Retraction: First-principle investigations of structural,electronic, magnetic and optical properties of bulk BiVO3

Retraction of ‘First-principle investigations of structural, electronic, magnetic and optical properties of bulk BiVO₃’ by Biao Liu et al., RSC Adv., 2016, 6, 92473–92478.

The Royal Society of Chemistry hereby wholly retracts this RSC Advances article as recent recalculations on the data have shown that the results in the paper are unreliable.The original calculation of the DOS (density of states) of BiVO₃ in the C-AFM structure is inaccurate. The authors have also recalculated the energies of the FM, A-AFM, C-AFM and G-AFM structures and found that, although the C-AFM phase is the lowest energy structure, the energy difference values of the FM, A-AFM and G-AFM relative to C-AFM are inaccurate in the paper. In addition, the authors found that the structural data for BiVO₃ with Pmna and C2/C structures in Table 1 is incorrect.The recalculated results mean that the conclusions of the published paper are now unreliable; therefore, the article is being retracted to protect the accuracy and integrity of the scientific record.The corresponding author, Meng-Qiu Cai, agreed to retract the article, but did not respond to any correspondence regarding the wording of the retraction notice. The co-authors, Biao Liu, Li-Juan Wu, Yu-Qing Zhao and Lin-Zhi Wang, were contacted but did not respond.Signed: Andrew Shore, Executive Editor, RSC AdvancesDate: 10^th April 2019     

Effect of pressure on the structural,electronic and mechanical properties of ultraincompressible W2B

The crystal structures of W₂B have been extensively investigated by the swarm structure searching method at ambient and high-pressure conditions. Our calculated thermodynamic enthalpy data suggests that the tetragonal phase with I4/m symmetry is the most stable at 0–50 GPa. The theoretical elastic properties and phonon spectroscopy confirmed that I4/m W₂B is both mechanically and dynamically stable. The calculated band structure and density of states show that I4/m W₂B is metallic and the electronic properties are sensitive to changes in external pressure with the occurrence of an electronic topological transition. The simulated high elastic modulus, hardness and strain–stress relationships reveal that W₂B exhibits excellent ultraincompressible properties and high strength. The combination of superior conductivity and mechanical properties reveals that W₂B can be used for hard coatings and electrical measurements.

The combination of superior conductivity and mechanical properties reveals that W₂B can be used for hard coatings and electrical measurements.     

Effects of electric field and strain engineering on the electronic properties,band alignment and enhanced optical properties of ZnO/Janus ZrSSe heterostructures

The formation of van der Waals heterostructures (vdWHs) have recently emerged as promising structures to make a variety of novel nanoelectronic and optoelectronic devices. Here, in this work, we investigate the structural, electronic and optical features of ZnO/ZrSSe vdWHs for different stacking patterns of ZnO/SeZrS and ZnO/SZrSe by employing first-principles calculations. Binding energy and ab initio molecular dynamics calculations are also employed to confirm the structural and thermal stability of the ZnO/ZrSSe vdWHs for both models. We find that in both stacking models, the ZnO and ZrSSe layers are bonded via weak vdW forces, leading to easy exfoliation of the layers. More interestingly, both the ZnO/SeZrS and ZnO/SZrSe vdWHs posses type-II band alignment, making them promising candidates for the use of photovoltaic devices because the photogenerated electrons–holes are separated at the interface. The ZnO/ZrSSe vdWHs for both models possess high performance absorption in the visible and near-infrared regions, revealing their use for acquiring efficient photocatalysts. Moreover, the band gap values and band alignments of the ZnO/ZrSSe for both models can be adjusted by an electric field as well as vertical strains. There is a transformation from semiconductor to metal under a negative electric field and tensile vertical strain. These findings demonstrate that ZnO/ZrSSe vdWHs are a promising option for optoelectronic and nanoelectronic applications.

Here, in this work, we investigate the structural, electronic and optical features of ZnO/ZrSSe vdWHs for different stacking patterns of ZnO/SeZrS and ZnO/SZrSe by employing first-principles calculations.     

Consequences of gamma-ray irradiation on structural and electronic properties of PEDOT:PSS polymer in air and vacuum environments

In this work, the effects of gamma-ray irradiation (up to 3 kGy) on the structural and electronic properties of poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS), irradiated in air and vacuum environments are systematically investigated. Raman spectroscopy indicates that there is no significant change in structural conformation of PEDOT:PSS film after gamma-ray irradiation. However, the conductivity of the film decreases as a function of dose in both air and vacuum environments, which can be deduced as a result of defects created in the structure. Hall effect measurements showed higher carrier concentration when the samples are irradiated under vacuum in comparison to the air environment, whereas mobility decreases as a function of dose irrespective of the environment. Furthermore, the electron spin resonance spectra provided evidence of the evolution of polaron population after gamma-ray exposure of 3 kGy, due to the decrease in charge delocalization and molecular ordering of the molecules. This decrease in conductivity and mobility of the PEDOT:PSS films irradiated in air and vacuum environments can be mainly ascribed to the defects and radical formation after gamma-ray exposure, favoring chain scission or cross-linking of the polymers.

Effects of gamma-ray irradiation (up to 3 kGy) on the structural and electronic properties of poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS), irradiated in air and vacuum environments are systematically investigated.     

The effect of stoichiometry on the structural,thermal and electronic properties of thermally decomposed nickel oxide

A thermal decomposition route with different sintering temperatures was employed to prepare non-stoichiometric nickel oxide (Ni_1−δO) from Ni(NO₃)₂·6H₂O as a precursor. The non-stoichiometry of samples was then studied chemically by iodometric titration, wherein the concentration of Ni³⁺ determined by chemical analysis, which is increasing with increasing excess of oxygen or reducing the sintering temperature from the stoichiometric NiO; it decreases as sintering temperature increases. These results were corroborated by the excess oxygen obtained from the thermo-gravimetric analysis (TGA). X-ray diffraction (XRD) and Fourier transformed infrared (FTIR) techniques indicate the crystalline nature, Ni–O bond vibrations and cubic structural phase of Ni_1−δO. The change in oxidation state of nickel from Ni³⁺ to Ni²⁺ were seen in the X-ray photoelectron spectroscopy (XPS) analysis and found to be completely saturated in Ni²⁺ as the sintering temperature reaches 700 °C. This analysis accounts for the implication of non-stoichiometric on the magnetization data, which indicate a shift in antiferromagnetic ordering temperature (T_N) due to associated increased magnetic disorder. A sharp transition in the specific heat capacity at T_N and a shift towards lower temperature are also evidenced with respect to the non-stoichiometry of the system.

A thermal decomposition route with different sintering temperatures was employed to prepare non-stoichiometric nickel oxide (Ni_1−δO) from Ni(NO₃)₂·6H₂O as a precursor.     

Tuning the structural and electronic properties and chemical activities of stanene monolayers by embedding 4d Pd: a DFT study

We have thoroughly investigated the interaction of some gas molecules (CO, NO, N₂O and NH₃) with Pd-decorated stanene nanosheets using density functional theory calculations. In this regard, we have considered three patterns for embedding Pd into the stanene monolayer, and then placed gas molecules on the Pd-decorated systems. Initially, we have optimized the structure of the Pd-decorated stanene to obtain its electronic properties. The charge density difference plot of the Pd-decorated system represents the accumulation of charge density on the adsorbed Pd atom. The adsorption energies, density of states, charge density differences and electronic band structures were analyzed in detail to fully exploit the gas sensing performance of Pd-decorated stanene systems. All the studied gas molecules form covalent bonds with the embedded Pd atom, which indicates the strong interaction between gas molecules and Pd-decorated stanene. The adsorption of gas molecules on pattern-III Pd-embedded stanene monolayers is more energetically favorable than that on the pattern-I and pattern-II ones. Besides, band structure calculations indicate changes in the electronic structure of the studied systems upon gas adsorption. Based on Mulliken charge analysis, the positive charge transfer occurred from the gas molecules to the Pd-decorated stanene systems. The results of this paper could provide a useful basis for materials scientists to design and modify novel sensing materials based on Pd-decorated stanene monolayers.

The structural, electronic and chemical activities of stanene monolayers can be effectively tuned by introducing Pd atoms.     

Correction: Consequences of gamma-ray irradiation on structural and electronic properties of PEDOT:PSS polymer in air and vacuum environments

Correction for ‘Consequences of gamma-ray irradiation on structural and electronic properties of PEDOT:PSS polymer in air and vacuum environments’ by Aswin kumar Anbalagan et al., RSC Adv., 2021, 11, 20752–20759, DOI: 10.1039/D1RA03463D.

The authors regret that incorrect details were given for ref. 18. The correct version of ref. 18 is given here as ref. 1.The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.     

Defect ferromagnetism in SnO2:Zn2+ hierarchical nanostructures: correlation between structural,electronic and magnetic properties

We report on the ferromagnetism of Sn_1−xZn_xO₂ (x ≤ 0.1) hierarchical nanostructures with various morphologies synthesized by a solvothermal route. A room temperature ferromagnetic and paramagnetic response was observed for all compositions, with a maximum in ferromagnetism for x = 0.04. The ferromagnetic behaviour was found to correlate with the presence of zinc on substitutional Sn sites and with a low oxygen vacancy concentration in the samples. The morphology of the nanostructures varied with zinc concentration. The strongest ferromagnetic response was observed in nanostructures with well-formed shapes, having nanoneedles on their surfaces. These nanoneedles consist of (110) and (101) planes, which are understood to be important in stabilizing the ferromagnetic defects. At higher zinc concentration the nanostructures become eroded and agglomerated, a phenomenon accompanied with a strong decrease in their ferromagnetic response. The observed trends are explained in the light of recent computational studies that discuss the relative stability of ferromagnetic defects on various surfaces and the role of oxygen vacancies in degrading ferromagnetism via an increase in free electron concentration.

We report on the ferromagnetism of Sn_1−xZn_xO₂ (x ≤ 0.1) hierarchical nanostructures with various morphologies synthesized by a solvothermal route.     

Modifying structural polymorphs and tuning electronic properties in pressure-stabilized binary Ir–Sb phases

The search for novel structures and chemical stoichiometry of binary Ir–Sb compounds is of great importance in view of their catalytic applications. Based on the results of swarm structure searching technique combined with density functional theory, we proposed the hitherto unknown Ir–Sb phase diagram in a wide pressure range with various chemical compositions. Besides two ambient pressure phases of IrSb₃-Im$\bar{3}$ and IrSb₂-P2₁/c, five novel phases of IrSb-C2/c, IrSb-P$\bar{1}$, IrSb₂-P$\bar{4}$21m, IrSb₂-I4/mmm and Ir₂Sb-Pmmn were identified at high pressures. The phonon dispersion curves reveal that these phases are all dynamically stable. The calculated electronic results show that a mixed behavior of covalent, ionic and metallic bonds simultaneously exits in these novel phases. A pressure-induced electronic topological transition in Ir₂Sb-Pmmn phase occurs according to the theoretical electronic band structures, while is not shown in other stoichiometries of the Ir–Sb system. Our work provides a potential opportunity for experimental synthesis of crystal structures with different chemical stoichiometries of the binary Ir–Sb system.

Several pressure-stabilized binary Ir–Sb phases have been identified. The chemical bonding states are dramatically modified by the pressure effect. A pressure-induced electronic topological transition has been identified in Ir₂Sb.     

Synthesis of an unusual quinazoline alkaloid: theoretical and experimental investigations of its structural,electronic, molecular and biological properties

An unusual quinazoline alkaloid (1) was obtained when 2-aminobenzaldehyde was refluxed with pyrrolidine in ethanol for 12 h. The synthesized compound was characterized using spectral data analysis augmented with X-ray and literature precedent. Single crystal analysis depicted four conformations differing slightly in bond angles and bond lengths. Compound 1 crystallizes in a triclinic crystal system with a P$\bar{1}$ space group having two molecules within the unit cell. The experimentally obtained parameters were compared to those obtained theoretically, which depicted a good agreement. Using the DFT/B3LYP/6-31G (d,p) level of theory, HOMO–LUMO energy gap, molecular electrostatic potential (MEP), vibrational (IR) and NMR analyses were carried out. The HOMO–LUMO energy gap allowed the calculation of chemical hardness, chemical inertness, electronegativity and the electrophilicity index of the molecule, which depicted its potential kinetic stability and reactivity. Prediction of activity spectra of the target compound revealed that compound 1 possesses notable antineoplastic activity with P_a = 0.884. The molecule was therefore evaluated against various cancerous cell lines in an in vitro SRB assay which depicted that compound 1 possesses the highest growth inhibition activity against THP-1 cell lines with an IC₅₀ of 7 μM.

A comparative overview of theoretical and experimental studies concerning the electronic, structural and biological domains of the synthesized unusual quinazoline alkaloid is presented.     

BxCyNz hybrid graphenylene: stability and electronic properties

Interest in hybrid monolayers with arrangements that differ from that of the honeycomb lattice has been growing. However, systematic investigations on the properties of these structures are still lacking. In this work, we combined density functional theory (DFT) and molecular dynamics (MD) simulations to study the stability and electronic properties of nanosheets composed of B, C, and N atoms arranged in the pattern of the carbon allotrope graphenylene. We considered twenty structures with varied atomic arrangements and stoichiometries, which we call B_xC_yN_z hybrid graphenylenes. We calculated the formation energy for each arrangement, and found that it decreases as the number of B–C and N–C bonds decreases. We also found that the structure with minimum energy has stoichiometry B₂CN and an atomic arrangement with BN and C stripes connected along the zigzag direction. Regarding the electronic properties, we found that all investigated structures are semiconductors, with band gaps ranging from 0.14 to 1.65 eV. Finally, we found that the optimized hybrid lattices presented pores of varied sizes and shapes. This diversity in pore geometry suggests that these structures might be particularly suited for molecular sieve applications.

We combine density functional theory and molecular dynamics to investigate the stability and electronic properties of 20 structures composed of boron, carbon, and nitrogen arranged in the pattern of the two-dimensional carbon allotrope graphenylene.