First-principles calculations to investigate structural, electronic, elastic, optical and transport properties of halide double perovskites Cs2ABF6 (AB= BiAu, AgIr, CuBi …
S Berri - Chemical Physics Letters, 2023 - Elsevier
The first-principles calculations are used for a comprehensive study of the novel halide
double perovskites by using the CASTEP code which is based on DFT. The correlational …
double perovskites by using the CASTEP code which is based on DFT. The correlational …
Triple A‐site cation mixing in 2D perovskite‐inspired antimony halide absorbers for efficient indoor photovoltaics
Antimony‐based perovskite‐inspired materials (PIMs) are solution‐processable halide
absorbers with interesting optoelectronic properties, low toxicity, and good intrinsic stability …
absorbers with interesting optoelectronic properties, low toxicity, and good intrinsic stability …
Half-metallic and thermoelectric properties of Sr2EuReO6
S Berri - Computational Condensed Matter, 2021 - Elsevier
Structural parameters, electronic band structure, half-metallic and thermoelectric properties
of Sr 2 EuReO 6 compound materials are investigated. The computations are performed …
of Sr 2 EuReO 6 compound materials are investigated. The computations are performed …
Two‐dimensional antimony‐based perovskite‐inspired materials for high‐performance self‐powered photodetectors
Abstract The ongoing Internet of Things revolution has led to strong demand for low‐cost,
ubiquitous light sensing based on easy‐to‐fabricate, self‐powered photodetectors. While …
ubiquitous light sensing based on easy‐to‐fabricate, self‐powered photodetectors. While …
Theoretical study of physical properties of Ba3B (nb, ta) 2O9 (B= mg, ca, sr, cd, hg, zn, fe, mn, ni, co) perovskites
S Berri - Computational Condensed Matter, 2021 - Elsevier
The electronic structure, optical and thermoelectric properties of Ba 3 B (Nb, Ta) 2 O 9 are
investigated by first-principal calculation based on the density functional theory implemented …
investigated by first-principal calculation based on the density functional theory implemented …
Tuning the thermoelectric and optoelectronic attributes of lead-free novel fluoroperovskites Cs2BB'F6 (B= Rb, In, Na and B'= Ir, As, Rh): A first-principles investigation
Cesium-based double perovskite materials have generated significant interest because of
their fascinating prospects in various optoelectronic and thermoelectric uses. In this …
their fascinating prospects in various optoelectronic and thermoelectric uses. In this …
Probable thermoelectric materials for promising candidate of optoelectronics for Ba‐based complex perovskite compounds
Structural parameters, electronic band structure, optical spectra, and thermoelectric
properties of trigonal Ba3B (Nb, Ta) 2O9 (B═ Sr, Mg, Ca, Hg, Zn, Fe, Ni, Mn, Co, and Ca) …
properties of trigonal Ba3B (Nb, Ta) 2O9 (B═ Sr, Mg, Ca, Hg, Zn, Fe, Ni, Mn, Co, and Ca) …
First principle analysis of structural, electronic, optical, and thermoelectric characteristics of Ba3CaTa2O9 complex perovskite
S Berri - Emergent Materials, 2022 - Springer
Material properties of complex perovskite Ba3CaTa2O9 have been studied. The
computations are performed using the ultra-soft pseudo-potentials. The calculated structural …
computations are performed using the ultra-soft pseudo-potentials. The calculated structural …
Tuning the essential physical properties of KTaO3 through sulfur, selenium do**, and oxygen vacancy: A first principle investigation
The objective of this work is to use density functional theory (DFT) analysis to explain the
effects of sulfur (S), selenium (Se), and oxygen vacancies on the mechanical, electrical …
effects of sulfur (S), selenium (Se), and oxygen vacancies on the mechanical, electrical …
Lead-free Cs2InAsX6 (X= Cl, Br) halide double perovskites: A DFT perspective on their potential for sustainable energy applications
In response to the escalating global demand for efficient energy harvesting materials, this
study investigates the halide double perovskites (HDPs), Cs 2 InAsCl 6 and Cs 2 InABr 6, as …
study investigates the halide double perovskites (HDPs), Cs 2 InAsCl 6 and Cs 2 InABr 6, as …