Exploring structural phase transition, electronic and optical characteristics of optoelectronic phosphides XSiP (X = Mg, Cd, and Zn) through First principle computation.

Context: The present study reports the properties of pressure-induced phase transition, electronic and optical of phosphides XSiP under pressure in chalcopyrite, sodium chloride (rock salt), and Wurtzite phases. The study shows the chalcopyrite phase as the most stable phase among the other studied phases. The obtained structural parameters in the chalcopyrite and rock-salt phases reasonably agree with the literature.

Effect of Surface Functional Groups on the Electronic Behavior and Optical Spectra of MnN Based MXenes.

The extensive applications of MXenes, a novel type of layered materials known for their favorable characteristics, have sparked significant interest. This research focuses on investigating the influence of surface functionalization on the behavior of MnNT (T=O, F) MXenes monolayers using the "Density functional theory (DFT) based full-potential linearized augmented-plane-wave (FP-LAPW)" method. We elucidate the differences in the physical properties of MnNT through the influence of F and O surface functional groups.

Analysis of phase stability, elastic, electronic, thermal, and optical properties of ScYN via ab initio methods.

Understanding the physical properties of a material is crucial to know its applicability for practical applications. In this study, we investigate the phase stability, elastic, electronic, thermal, and optical properties of the ternary alloying of the scandium and yttrium nitrides (ScYN) for different compositions. To do so, we apply a "density functional theory (DFT)" based scheme of calculations named as "full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo) method" realized in the WIEN2k computational package.

High-yield synthesis of silver nanowires for transparent conducting PET films.

Silver nanowires (AgNWs) with ultrahigh purity and high yield were successfully synthesized by employing a modified facile polyol method using PVP as a capping and stabilizing agent. The reaction was carried out at a moderate temperature of 160 °C under mild stirring for about 3 h. The prepared AgNWs exhibited parallel alignment on a large scale and were characterized by UV-vis spectroscopy, scanning electron microscopy (SEM), X-ray diffraction (XRD), and PL spectroscopy.

Proposal of new spinel oxides semiconductors ZnGaO, [ZnGaO]:Mn and Rh: ab-initio calculations and prospects for thermophysical and optoelectronic applications.

Transparent conducting oxides (TCOs) of semiconductor family gained significant attention due to increasing trends in the optoelectronic and thermo-physical applications. In current work, we reported electronic, optical, transport and thermodynamical properties of spinel oxides ZnGaO, [ZnGaO]:Mn and [ZnGaO]:Rh compounds. Based on DFT, we employed first-principles calculations implemented in Wien 2k using the modified-Becke-Johnson (mBJ) on parent spinel and generalized-gradient-approximation plus Hubbard potential U (GGA + U) on doped materials, respectively.

Insights into the Impact of Yttrium Doping at the Ba and Ti Sites of BaTiO on the Electronic Structures and Optical Properties: A First-Principles Study.

We reported a systematic study of the effects of Y doping BaTiO at Ba and Ti sites. We assessed the structural, electronic, and optical properties by employing first-principles calculations within the Tran-Blaha-modified Becke-Johnson (TB-mBJ) potential and generalized gradient approximation + approaches. We calculated the lattice constants and bond lengths for pure and Y-doped BaTiO.

Density functional theory study of mixed halide influence on structures and optoelectronic attributes of CsPb(I/Br).

This paper reports on the influence of the bromine (Br) atoms substitution on the structures and optoelectronic traits of ${\text{CsPbI}_3}$CsPbI, wherein the density functional theory (DFT) simulation was performed, using all electrons full potential linearized augmented plane-wave method. Furthermore, the generalized gradient approximation, local density approximation, and modified Becke-Johnson exchange-correlation potential were used to improve the optimization and band structure calculations. The calculated lattice constants of ${\text{CsPbI}_3}$CsPbI and ${\text{CsPbBr}_3}$CsPbBr were consistent with the experimental values.

Design and characterization of novel polymorphs of single-layered tin-sulfide for direction-dependent thermoelectric applications using first-principles approaches.

Advanced computational approaches have made the design and characterization of novel two-dimensional (2D) materials possible for applications in cutting-edge technologies. In this work, we designed five polymorphs of 2D tin sulfide (namely, α-SnS, β-SnS, γ-SnS, δ-SnS, and ε-SnS) and explored their potential for thermoelectric applications using density functional theory-based computational approaches. Investigations of the energetic stability showed that the generated monolayers were as stable as parent α-SnS and exhibited cohesive and formation energies comparable to those of other stable 2D materials.

Optoelectronic properties of naphtho[2, 1-b:6, 5-b']difuran derivatives for photovoltaic application: a computational study.

Some important optoelectronic properties of naphtho[2,1-b:6,5-b']difuran (DPNDF) and its two derivatives have been limelighted by applying the density functional theory (DFT). Due to their low cost, high stability and earth abundance, the DPNDF and its derivatives are considered as potential organic semiconductor materials for their optoelectronics applications. Highly proficient derivatives are obtained systematically by attaching -CN (cyanide) to DPNDF at various sites.