Will organic–inorganic hybrid halide lead perovskites be eliminated from optoelectronic applications?
In the development of perovskite solar cells, a new version of Don Quixote is needed if
scientists are to keep on seeking the most celebrated works of literature, according to the …
scientists are to keep on seeking the most celebrated works of literature, according to the …
[HTML][HTML] Computational discovery of energy materials in the era of big data and machine learning: a critical review
Z Lu - Materials Reports: Energy, 2021 - Elsevier
The discovery of novel materials with desired properties is essential to the advancements of
energy-related technologies. Despite the rapid development of computational infrastructures …
energy-related technologies. Despite the rapid development of computational infrastructures …
Tuning band gap and enhancing optical functions of AGeF3 (A = K, Rb) under pressure for improved optoelectronic applications
The current study diligently analyzes the physical characteristics of halide perovskites
AGeF3 (A= K, Rb) under hydrostatic pressure using density functional theory. The goal of …
AGeF3 (A= K, Rb) under hydrostatic pressure using density functional theory. The goal of …
RbSnX 3 (X= Cl, Br, I): promising lead-free metal halide perovskites for photovoltaics and optoelectronics
Lead (Pb) free metal halide perovskites by atomistic design are of strong interest to
photovoltaics and optoelectronics industries because of the pressing need to resolve Pb …
photovoltaics and optoelectronics industries because of the pressing need to resolve Pb …
Density Functional Study of Cubic, Tetragonal, and Orthorhombic CsPbBr3 Perovskite
Cesium lead bromide (CsPbBr3) perovskite has recently gained significance owing to its
rapidly increasing performance when used for light-emitting devices. In this study, we used …
rapidly increasing performance when used for light-emitting devices. In this study, we used …
Ab initio study of structural, elastic, electronic, optical and thermoelectric properties of cubic Ge-based fluoroperovskites AGeF3 (A= K, Rb and Fr)
Structural, elastic, electronic, optical and thermoelectric properties of fluoroperovskites AGeF
3 (A= K, Rb, and Fr) have been investigated using Density Functional Theory (DFT) …
3 (A= K, Rb, and Fr) have been investigated using Density Functional Theory (DFT) …
Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach
This work aims to test the effectiveness of newly developed DFT-1/2 functional in calculating
the electronic and optical properties of inorganic lead halide perovskites CsPbBr3. Herein …
the electronic and optical properties of inorganic lead halide perovskites CsPbBr3. Herein …
Density functional theory analysis of structural, electronic, and optical properties of mixed-halide orthorhombic inorganic perovskites
Inorganic metal-halide perovskites hold a lot of promise for solar cells, light-emitting diodes,
and lasers. A thorough investigation of their optoelectronic properties is ongoing. In this …
and lasers. A thorough investigation of their optoelectronic properties is ongoing. In this …
Chemical trends in the thermodynamic stability and band gaps of 980 halide double perovskites: A high-throughput first-principles study
The chemical trends in the thermodynamic stability and band gaps of 980 A2B+ B3+ X6
halide double perovskites are revealed based on high-throughput first-principles …
halide double perovskites are revealed based on high-throughput first-principles …
DFT and TDDFT studies of structural, electronic and optical properties of the inorganic solar perovskites XPbBr3 (X = Li or Na)
S Idrissi, L Bahmad, A Benyoussef - Phase Transitions, 2022 - Taylor & Francis
In this paper, we study the structural, electronic and optical properties of the inorganic solar
perovskites XPbBr3 (X= Li or Na). We applied the two methods: the density-functional theory …
perovskites XPbBr3 (X= Li or Na). We applied the two methods: the density-functional theory …