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An intensive study on structural, electronic mechanical and optical properties of bulk Niobium Dichalcogenides NbX2 (X=S, Se) was carried out using the first principle. The structural parameters such as Equilibrium Lattice Parameters, Volume, Bulk Modulus, and FirstDerivative Modulus were calculated to determine if the materials are energetically stable. Elastic constants were further obtained from which mechanical properties i.e. bulk, Young's and shear moduli and consequently Poisson's ratio were obtained. Based on the well-known Born stability conditions Bulk-NbS2 is most likely mechanically anisotropic ductile material. While Bulk-NbSe2 for the predicted B/G ratio in all three methods is less than a critical value of 1.75, hence this shows that NbSe2 is a brittle material exploring its electronic and optical properties whose motivation was to find out the most stable phase and ascertain if these materials could be used in various fields that suit their mechanical and optical properties. Furthermore, from the calculated optical spectra, plasma frequencies were analyzed which indicated the possibility of applying the material in plasmonic-related fields.

We investigate the pressure effect on Li4OX2 (X = Cl, Br, and I) for the first time using DFT simulation. Li4OCl2 shows mechanical stability up to 8 GPa, whereas Li4OBr2 has stability up to 30 GPa pressure according to the Born stability criteria. In contrast, Li4Ol2 becomes unstable above 3.0 GPa pressure. Hence, anomalies were observed for Li4OX2 (X = Cl, Br, and I) solid electrolyte for elastic parameters, Cij under pressure study. The elastic moduli are isotropic in the xy plane, conversely, along the xz and yz plane anisotropic behavior is observed. There is a band gap that exists at zero temperature and pressure. The contribution at the fermi level mainly comes from the O 2p states. The highest reflectivity (∼98 %) was observed for Li4OCl2 at ∼ 17 eV in the IR-visible-UV region showing that this material under study may be considered as a potential coating material to avoid solar heating. The smaller value of the volume thermal expansion coefficient for Li4OCl2 indicates stronger atomic bonding exists, which was also observed from the elastic parameter analysis.

Perovskite solar cells are the future of energy production due to the high- efficiency and low production costs. In this work, the structural, electronic and optical properties of the tetragonal inorganic halideperovskiteRbSeBr3 are performed using the full potential linearized augmented plane waves (FP-LAPW) method with the PerdewBurke–Ernzerh generalized gradient approximation (PBE-GGA) as well as the local density approximation (LDA) and the modified Becke-Johnson (mBJ-LDA) as exchange correlation potentials using Wien2k code. Furthermore, the thermoelectric propertieshave been calculated using BoltzTrap code, the obtained results show that the studied compound (RbSeBr3) has a metallic character and can be used as an absorber in UV-interval; on the other hand the thermoelectric power reveals a high value.

New nanobelts and nanoribbons are built from zigzag-hexagonal graphene quantum dots. Their stability, electronic, optical, and sensing properties are studied using density functional theory calculations. The infrared spectra's real vibrational frequencies and positive binding energy prove the stability of the constructed structures. The thermal stability at 600 K is also confirmed by molecular dynamics simulations. The nanobelts have a significantly low energy gap compared to the planer single quantum dots or the extended nanoribbons based on these nanodots. This is a result of the wrapping of the graphene nanodots which raises the π-overlapping between adjacent rings that decreases the energy gap. Interactive electronic states localized at the zigzag edges characterize both nanobelts and nanoribbons. Thus these systems are promising candidates for sensing and catalytic applications. Their sensing capability is tested by studying the adsorption of selected volatile organic compounds such as chloromethane and trichloroethylene. The findings indicate that these gases are effectively adsorbed with moderate adsorption energy and charge transfer, opening the door toward gas sensor applications.

The electronic and optical properties and hydrogen storage capacity of doped two-dimensional TiO2 quantum dots are studied using density functional theory computations. The considered dopants are C, S, N, Fe, Ni, and Zn. Temperature stability is confirmed at 500 K according to ab initio molecular dynamics simulations. Doping and vacancy formation increase the energy gap due to the relaxation of Ti-atoms by additional electrons from the dopants or surface reconstruction after removing O or Ti atoms. The UV–Vis absorption spectra imply that the dominant absorption peak experiences a blue shift after doping and vacancies. The pristine TiO2 is promising for hydrogen storage with suitable adsorption energy that can be enhanced by doping. We obtained a gravimetric adsorption capacity of 6.23 wt% which is higher than the 6.0 wt% issued by the US Department of Energy. Therefore, the high adsorption capacity/energy and thermal stability render TiO2 nanodots promising for efficient H2-storage devices.

The electronic, optical, and anticorrosion properties of planer ZnO crystal and quantum dots are explored using density functional theory calculations. The calculations for the finite ZnO quantum dots were performed in Gaussian 16 using the B3LYP/6-31g level of theory. The periodic calculations were carried out using VASP with the plane wave basis set and the PBE functional. The subsequent band structure calculations were performed using the hybrid B3LYP functional that shows accurate results and is also consistent with the finite calculations. The considered ZnO nanodots have planer hexagonal shapes with zigzag and armchair terminations. The binding energy calculations show that both structures are stable with negligible deformation at the edges. The ZnO nanodots are semiconductors with a moderate energy gap that decreases when increasing the size, making them potential materials for anticorrosion applications. The values of the electronic energy gaps of ZnO nanodots are confirmed by their UV-Vis spectra, with a wide optical energy gap for the small structures. Additionally, the calculated positive fraction of transferred electrons implies that electron transfer occurs from the inhibitor (ZnO) to the metal surface to passivate their vacant d-orbitals, and eventually prevent corrosion. The best anti-corrosion performance was observed in the periodic ZnO crystal with a suitable energy gap, electronegativity, and fraction of electron transfer. The effects of size and periodicity on the electronic and anticorrosion properties are also here investigated. The findings show that the anticorrosion properties were significantly enhanced by increasing the size of the quantum dot. Periodic ZnO crystals with an appropriate energy gap, electronegativity, and fraction of electron transfer exhibited the optimum anticorrosion performance. Thus, the preferable energy gap in addition to the most promising anticorrosion parameters imply that the monolayer ZnO is a potential candidate for coating and corrosion inhibitors.

The electronic and optical properties of finite GaS nanoribbons are investigated using density functional theory calculations. The effect of size, edge termination, and chemical modification by doping and edge passivation are taken into account. The dynamical stability is confirmed by the positive vibration frequency from infrared spectra; further, the positive binding energies ensure the stable formation of the considered nanoribbons. Accurate control of the energy gap has been achieved. For instance, in armchair nanoribbons, energy gaps ranging from ~ 1 to 4 eV were obtained in varying sizes. Moreover, the energy gap can be increased by up to 5.98 eV through edge passivation with F-atoms or decreased to 0.98 eV through doping with Si-atoms. The density of states shows that the occupied molecular orbitals are dominated by S-atoms orbitals, while unoccupied ones are mostly contributed to by Ga orbitals. Thus, S-atoms will be the electron donor sites, and Ga-atoms will be the electron acceptors in the interactions that the nanoribbons might undergo. The nature of electron–hole interactions in the excited states was investigated using various indices, such as electron–hole overlapping, charge–transfer length, and hole–electron Coulomb attraction energy. The UV-Vis absorption spectra reveal a redshift by increasing the size in the armchair or the zigzag directions. Chemical functionalization shows a significant influence on the absorption spectra, where a redshift or blueshift can be achieved depending on the dopant or the attached element.

The emergence of hybrid organic–inorganic perovskites (HOIPs) has made great progress in the photovoltaic (PV) field. In recent years, more and more articles have shown that the modification of organic cations can improve HOIPs’ performance, and a surge of interest has been paid to rethink the effect of organic cations. In our review, we summarized the influences of organic cation rotation on structure, optoelectrical properties, and stability. We also provide theoretical insights into why and how organic cations affect the performance of HOIPs in experiments. At last, we have proposed possible control methods and development directions in the hope that the rotation of organic cation can be better observed and utilized in inherently tunable perovskite materials, solar cells, LED, photocatalysis, photothermal conversion, and other related fields.

The configurations of nine different non-metals doped silicon carbide (NM-SiC) were structured by using the density functional theory (DFT). The magnetic, electronic, and optical properties of each NM-SiC are investigated at the most stable structure with the maximum binding energy. Although the O-, Si-, and S-SiC systems are still non-magnetic semiconductors, the N- and P-SiC systems have the properties of the magnetic semiconductors. The H-, F-, and Cl-SiC systems exhibit the half-metal behaviors, while the B-SiC system converts to magnetic metal. The redistribution of charges occurs between non-metals atoms and adjacent C atoms. For the same doping position, the more charges are transferred, the greater the binding energy of the NM-SiC system. The work function of the NM-SiC systems is also adjusted by the doping of NM atoms, and achieves the minimum 3.70 eV in the P-SiC, just 77.1% of the original SiC. The absorption spectrum of the NM-SiC systems occurs red-shift in the ultraviolet light region, accompanying the decrease of absorption coefficient. These adjustable magnetic, electronic, and optical performances of NM-SiC expand the application fields of two-dimensional (2D) SiC, especially in designing field emission and spintronics devices.

Quasi-one-dimensional nanoribbons (NRs) are promising candidate materials for flexible optoelectronics with high device density. The optical properties of nanomaterials are strongly influenced by excitons, and it is important for flexible devices to explore how excitons behave under strain. In this work, we investigate the electronic and excitonic properties of bent black phosphorus (BP) NRs via density-functional theory and many-body Green's function methods. We find that inhomogeneous strain fields affect not only the first excitonic energy and thus the optical gap, but also the spatial distribution of the excitons. In particular, excitonic funnels can occur in bent black phosphorus nanoribbons (BPNRs), which drive higher-energy excitons toward lower energy locations. The funnels can be effectively tuned by the intensity and sign (compressed to tensile) of the strain field. Another critical factor is anisotropy: the funnel effect is much more pronounced in armchair BPNRs than in zigzag BPNRs. In addition, we find that the excitonic funnel effect in two-dimensional monolayer BP differs from that in multilayer BP films.

Heterostructures have attracted extensive attention due to their van der Waals interactions between layers. The photocatalysts of Two-dimensional (2D) heterostructure based on MoS _2 have tempted more and more attention because of their eminent photocatalytic performance, but they are still limited by the weak absorption of visible light and lesser conversion efficiency of solar-to-hydrogen. In this work, we exhaustively investigate the electronic, optical and the structural properties of 2D MoS _2 /TiO _2 heterostructures by using first-principles calculations. The result shows that both MoS _2 /TiO _2 (100) and MoS _2 /TiO _2 (001) heterostructures are stable interfaces and direct Z-scheme photocatalysts, which is favourable for the separation and migration of electron and hole pairs under the excitation of light. And what’s more, both the MoS _2 /TiO _2 (100) and MoS _2 /TiO _2 (001) heterostructures exhibit direct band gap at the Γ point, this is conductive to better electronic transition and absorption of light because of lower energy depletion than indirect band gap semiconductors. The relatively small band gap (1.08 eV of MoS _2 /TiO _2 (001) and 0.52 eV of MoS _2 /TiO _2 (100)) cause the entire visible light region can be covered by the light absorption spectrum. The result is that building heterostructures of TiO _2 with MoS _2 advances the absorption of light and hastens the separation and migration of electron and hole pairs, the activity of photocatalysis could be advanced by all of these. The results provide a basis of heterostructure photocatalysts based on monolayer MoS _2 and deep comprehension of their physical mechanism.

The structural, electronic, and optical properties of inorganic CsPb(I1−xBrx)3 compounds were investigated using the full-potential linear augmented-plane wave (FP-LAPW) scheme with a generalized gradient approximation (GGA). Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and modified Becke–Johnson GGA (mBJ-GGA) potentials were used to study the electronic and optical properties. The band gaps calculated using the mBJ-GGA method gave the best agreement with experimentally reported values. CsPb(I1−xBrx)3 compounds were wide and direct band gap semiconductors, with a band gap located at the M point. The spectral weight (SW) approach was used to unfold the band structure. By substituting iodide with bromide, an increase in the band gap energy (Eg) values of 0.30 and 0.55 eV, using PBE-GGA and mBJ-GGA potentials, respectively, was observed, whereas the optical property parameters, which were also investigated, demonstrated the reverse effect. The high absorption spectra in the ultraviolet−visible energy range demonstrated that CsPb(I1−xBrx)3 perovskite could be used in optical and optoelectronic devices by partly replacing iodide with bromide.

Due to their characteristic geometry, TiO _2 nanotubes (TNTs), suitably doped by metal-substitution to enhance their photocatalytic properties, have a high potential for applications such as clean fuel production. In this context, we present a detailed investigation of the magnetic, electronic, and optical properties of transition-metal doped TNTs, based on hybrid density functional theory. In particular, we focus on the 3 d , the 4 d , as well as selected 5 d transition-metal doped TNTs. Thereby, we are able to explain the enhanced optical activity and photocatalytic sensitivity observed in various experiments. We find, for example, that Cr- and W-doped TNTs can be employed for applications like water splitting and carbon dioxide reduction, and for spintronic devices. The best candidate for water splitting is Fe-doped TNT, in agreement with experimental observations. In addition, our findings provide valuable hints for future experimental studies of the ferromagnetic/spintronic behavior of metal-doped titania nanotubes.

Ge thin films condensation in vacuum onto semiinsulating GaAs(100) substrates was investigated. The methods of atomic-force microscopy, optical spectroscopy, measurement of intrinsic mechanical stresses in film, and electronic properties were used for this investigation. It was found that it is possible to obtain thin nanoheterogeneous monocrystalline dislocation-free films with low intrinsic mechanical stresses and two-dimension percolation-type conductivity, as well as high temperature sensitivity that can be used for IR and electronics technologies.

Coumarin derivatives have gathered major attention largely due to their versatile utility in a wide range of applications. In this framework, we report a comparative computational investigation on the optoelectronic properties of 3-phenylcoumarin and 3-heteroarylcoumarin derivatives established as enzyme inhibitors. Specifically, we concentrate on the variation in the optoelectronic characteristics for the hydroxyl group substitutions within the coumarin moiety. In order to realize our aims, all-electron density functional theory and time dependent density functional theory calculations were performed with a localized Gaussian basis-set matched with a hybrid exchange−correlation functionals. Molecular properties such as highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, vertical ionization (IEV) and electron affinity energies, absorption spectra, quasi-particle gap, and exciton binding energy values are examined. Furthermore, the influence of solvent on the optical properties of the molecules is considered. We found a good agreement between the experimental (8.72 eV) and calculated (8.71 eV) IEV energy values for coumarin. The computed exciton binding energy of the investigated molecules indicated their potential optoelectronics application.

We report an exhaustive theoretical and computational investigation of the electronic, optical, redox and acid-base properties, along with the adsorption mode on TiO2, of Black Dye (BD), the prototypical panchromatic dye for solar cell applications. We investigated in detail the variation of the relevant dye properties as a function of the solution pH, corresponding to the stepwise deprotonation of the carboxylic groups. Our results reproduced the expected blue-shift of the optical absorption spectrum and the experimental trend of oxidation potentials by increasing pH, which turned both out to be in excellent agreement with experimental values. Also, our calculated excited state oxidation potential is in good agreement with available experimental data. We then looked at the pKa of the various deprotonation steps, finding lowest pKa values for the stepwise dissociation of three protons of 2.71, 3.69 and 5.20, in excellent agreement with experimental pKa values of 3 and 5, for two and one protons dissociation, respectively. We finally investigated the adsorption of BD on TiO2, finding the most stable adsorption to occur via two dissociated monodentate carboxylic groups. Inspection of the electronic structure and alignment of energy levels for N719 and BD revealed a reduced driving force for electron injection in the latter dye, which could possibly lead to energetically unfavorable electron transfer from the excited dye to the TiO2 conduction band. Our results may constitute a reference study for future investigations and optimization of BD-based dye-sensitized solar cells.