On the basis of time-dependent density functional theory (TD-DFT) we performed first-principle calculations to predict optical properties and transition states of pristine, N- and S-doped, and N+S-codoped anatase TiO${}_2$ nanotubes of 1 nm-diameter. The host O atoms of the pristine TiO${}_2$ nanotube were substituted by N and S atoms to evaluate the influence of dopants on the photocatalytic properties of hollow titania nanostructures. The charge transition mechanism promoted by dopants positioned in the nanotube wall clearly demonstrates the constructive and destructive contributions to photoabsorption by means of calculated transition contribution maps. Based on the results of our calculations, we predict an increased visible-light-driven photoresponse in N- and S-doped and the N+S-codoped TiO${}_2$ nanotubes, enhancing the efficiency of hydrogen production in water-splitting applications.

Chloride is one of the most abundant ions in sea water, which is more available than fresh water. Due to lack of H${}_2$O adsorbate states near the valence band maximum (VBM) edge, the difficulty of water dissociation incidents has been reported on the rutile TiO${}_2$ surface as the excitation energy is around the band gap energy of TiO${}_2$. It is interesting whether the extra chloride can be a benefit to the water dissociation or not. In this study, the models of chlorine adatoms placed on the rutile TiO${}_2$ (110)/water interface are constructed using ab initio methods. The time-dependent spatial charges, bond-lengths of water molecules, and Hirshfeld charges are calculated by real-time time-dependent density functional theory and the Ehrenfest dynamics theory for investigating the excited state nonadiabatic dynamics of water dissociation. This study presents two photoinduced water-splitting pathways related to chlorine and analyzes the photogenerated hole along the reactions. The first step of water dissociation relies on the localized competition of oxygen charges between the dissociated water and the bridge site of TiO${}_2$ for transforming the water into hydroxyl and hydrogen by photoinduced driving force.

We investigated the electronic structure of Mg-, Si-, and Zn-doped four-faceted [001]- and [110]-oriented SnO₂ nanowires using first-principles calculations based on the linear combination of atomic orbitals (LCAO) method. This approach, employing atomic-centered Gaussian-type functions as a basis set, was combined with hybrid density functional theory (DFT). Our results show qualitative agreement in predicting the formation of stable point defects due to atom substitutions on the surface of the SnO₂ nanowire. Doping induces substantial atomic relaxation in the nanowires, changes in the covalency of the dopant–oxygen bond, and additional charge redistribution between the dopant and nanowire. Furthermore, our calculations reveal a narrowing of the band gap resulting from the emergence of midgap states induced by the incorporated defects. This study provides insights into the altered electronic properties caused by Mg, Si, and Zn doping, contributing to the further design of SnO₂ nanowires for advanced electronic, optoelectronic, photovoltaic, and photocatalytic applications.

Chalcopyrites are ternary semiconductor compounds with successful applications in photovoltaics. Certain chalcopyrites are well researched, yet others remain understudied despite showing promise. In this study, we use ab initio methods to study CuGaS₂, AgGaS₂, and CuGaSe₂ chalcopyrites with a focus on their less studied solid solutions. We use density functional theory (DFT) to study the effects that atomic configurations have on the properties of a solid solution and we calculate the optical absorption spectra using a many-body perturbation theory. Our theoretical simulations predict that excess of In and Se in the solid solutions leads to narrowing of the band gap and to the broadening of the absorption spectra. Obtained results show promise for possible photovoltaic applications, as well as developed methodology can be used for further study of other promising chalcopyritic compounds.

In this paper, the density functional theory accompanied with linear combination of atomic orbitals (LCAO) method is applied to study the atomic and electronic structure of the Ti³⁺ and Ti²⁺ ions substituted for the host Al atom in orthorhombic Pbnm bulk YAlO₃ crystals. The disordered crystalline structure of YAlO₃ was modelled in a large supercell containing 160 atoms, allowing simulation of a substitutional dopant with a concentration of about 3%. In the case of the Ti²⁺-doped YAlO₃, compensated F-center (oxygen vacancy with two trapped electrons) is inserted close to the Ti to make the unit cell neutral. Changes of the interatomic distances and angles between the chemical bonds in the defect-containing lattices were analyzed and quantified. The positions of various defect levels in the host band gap were determined.

Excited state calculations are performed to predict the electronic structure and optical absorption characteristics of Cu-doped anatase Ti$O_2$ nanofilms, focusing on their (101) and (001) surface terminations. Using model structures that successfully represent the equilibrium positions of deposited Cu atoms on the Ti$O_2$ surface, a comprehensive analysis of the absorption spectra for each considered model is made. The proposed modeling reveals phenomena when photogenerated electrons from Ti$O_2$ tend to accumulate in the vicinity of the deposited Cu atoms exposed to photon energies surpassing the band gap of Ti$O_2$ (approximately 3.2 eV). The crucial transition states that are essential for the creation of potential photocatalytic materials are identified through detailed calculations of the excited states. These insights hold substantial promise for the strategic design of advanced photocatalytic materials. The obtained results provide a base for subsequent analyses, facilitating the determination of heightened surface reactivity, photostimulated water splitting, and antibacterial properties.