相关论文: To study the structural, electronic and optical pr…
In pursuit of an all-inorganic non-toxic perovskite solar cell (PSC) with enhanced performance, we have investigated the rhombohedral phase of the germanium-based rubidium halide perovskites RbGeX$_3$ (X = Cl, Br, I). The structural…
In this work, density functional theory (DFT) is used to find out the ground state structures of A2AuScX6 (A= Cs, Rb; X= Cl, Br, I) double Perovskite (DP) halides for the first time. The DP A2AuScX6 halides were studied for their structural…
The electronic properties of ABX3 (A = Cs, CH3NH3, NH2CHNH2; B = Sn, Pb; X = Cl, Br, I) type compounds in the cubic phase are systematically studied using the first-principles calculations. We find that these compounds have direct band gaps…
Double perovskite halides are promising materials for renewable energy production, meeting the criteria to address energy scarcity issues. As a result, studying these halides could be useful for optoelectronic and solar cell applications.…
Inorganic metal-halide cubic perovskite semiconductors have become more popular in industrial applications of photovoltaic and optoelectronic devices. Among various perovskites, lead-free materials are currently most explored due to their…
A comprehensive study of the structural, electronic, and optical properties of lead-free perovskites has been carried out by means of first principles method based on DFT. The calculations are performed for the compound of the type A2BX6…
An organic-inorganic halide perovskite of CH3NH3SnI3 with significantly improved structural stability is obtained via pressure-induced amorphization and recrystallization. In situ high-pressure resistance measurements reveal an increased…
We predict the structural, electronic and optic properties of the inorganic Ge-based halide perovskites AGeX3 (A = Cs, Rb; X = I, Br, Cl) by using first-principles method. In particular, absolute electronic energy band levels are calculated…
Divalent cations mixed lead halide perovskites with enhanced performances, high stabilities, and reduced toxicity are requisite to make persistent progress in perovskite solar cells. However, the mixing strategy is not reported extensively…
Various physical properties (electronic, optical and thermoelectric) of cubic perovskite oxides $SrXO_3\; (X=Sc,\; Ge,\; Si)$ are investigated by using the density functional theory (DFT) within Wien2k code. This code is based on different…
We have investigated the structural, mechanical, electronic and optical properties of Rb-based cubic perovskite RbBaX$_3$ (X = F, Cl, Br, I) under hydrostatic pressure, using first-principle density functional theory (DFT). All RbBaX$_3$…
We have investigated various physical properties including phonon dispersion, thermodynamic parameters, optical constants, Fermi surface, Mulliken bond population, theoretical Vickers hardness and damage tolerance of anti-perovskite A3BX…
We report here ab initio density functional theory (DFT) calculations of structural, elastic, Peierls stress, thermodynamic and optical properties of RRh3B (R = Y, Zr and Nb) using the plane wave psedudopotential method. The materials…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…
All-inorganic halide perovskites have attracted a great interest as a promising light harvester of perovskite solar cells due to their enhanced chemical stability. In this work we investigate the material properties of solid solutions…
Hybrid lead halide perovskites, such as CH$_3$NH$_3$PbX$_3$ (X=I, Br), are direct gap semiconductors that offer many superior optoelectronic properties combined with extremely simple solution-processing fabrication methods. This makes them…
Since perovskite solar cells have attracted a lot of attentions over the past years, the enhancement of their optical absorption and current density are among the basic coming challenges. For this reason, first, we have studied structural…
Structural and optoelectronic properties of BaThO3 cubic perovskite are calculated using all electrons full potential linearized augmented plane wave (FP-LAPW) method. Wide and direct band gap, 5.7 eV, of the compound predicts that it can…
The outstanding optoelectronics and photovoltaic properties of metal halide perovskites, including high carrier motilities, low carrier recombination rates, and the tunable spectral absorption range are attributed to the unique electronic…