Tuning of the electronic bandgap of lead-free double perovskites K2AgBiX6 (X= Cl, Br) for solar cells applications and their thermoelectric characteristics
MW Iqbal, M Manzoor, NA Noor, I Rehman… - Solar Energy, 2022 - Elsevier
Lead-free double-perovskites (DPs) K 2 AgBiX 6 (X= Cl, Br) has been executed as well as
examined by ab-initio computations for solar cell energy sources. Improved and latest Becke …
examined by ab-initio computations for solar cell energy sources. Improved and latest Becke …
Refractive indices of semiconductors from energy gaps
SK Tripathy - Optical materials, 2015 - Elsevier
An empirical relation based on energy gap and refractive index data has been proposed in
the present study to calculate the refractive index of semiconductors. The proposed model is …
the present study to calculate the refractive index of semiconductors. The proposed model is …
Investigation of Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of BaXF3 (X = Co, Ir) Fluoro-Perovskites: Promising Materials for Optoelectronic …
Coded within Wien2K, we carry out DFT-based calculations for investigations of the
structural, elastic, optoelectronic, and thermoelectric properties of BaXF3 (X= Co, Ir) fluoro …
structural, elastic, optoelectronic, and thermoelectric properties of BaXF3 (X= Co, Ir) fluoro …
Probing the physical properties for prospective high energy applications of QMnF 3 (Q= Ga, In) halide perovskites compounds employing the framework of density …
We use WIEN2K to conduct density functional theory computations to explore the structural,
thermodynamic, optoelectronic, and mechanical properties of fluoroperovskites QMnF3 (Q …
thermodynamic, optoelectronic, and mechanical properties of fluoroperovskites QMnF3 (Q …
Partial substitution induced centrosymmetric to noncentrosymmetric structure transformation and promising second-order nonlinear optical properties of (K 0.38 Ba …
YN Li, Y Chi, ZD Sun, H Xue, NT Suen… - Chemical …, 2019 - pubs.rsc.org
Partial substitution of Ba by K in the Ba sites of BaGa2Se4 creates a new selenide (K0.
38Ba0. 81) Ga2Se4 (1), which is crystallized in the noncentrosymmetric space group I4cm …
38Ba0. 81) Ga2Se4 (1), which is crystallized in the noncentrosymmetric space group I4cm …
First-principle computation of some physical properties of half-Heusler compounds for possible thermoelectric applications
Using the density functional theory (DFT) method, we investigate the properties of LaXSi (X=
Pt, Pd) half-Heusler compounds. To ensure the stability of both compounds, we employed …
Pt, Pd) half-Heusler compounds. To ensure the stability of both compounds, we employed …
Density Functional Quantum Computations to Investigate the Physical Prospects of Lead-Free Chloro-Perovskites QAgCl3 (Q = K, Rb) for Optoelectronic …
In this study, a theoretical investigation employing the Wien2k package within DFT
framework was conducted to inspect mechanical, structural, and optoelectronic properties of …
framework was conducted to inspect mechanical, structural, and optoelectronic properties of …
First principles insights on the structural, mechanical, dynamical, thermoelectric and thermodynamics properties of novel topological (ScSb) semi-metal
M Manzoor, D Behera, R Sharma, MW Iqbal… - Materials Science and …, 2023 - Elsevier
In the present report, we have a detailed investigation of the structural, electronic,
mechanical, thermoelectric thermodynamic responses of ScSb with external pressure to full …
mechanical, thermoelectric thermodynamic responses of ScSb with external pressure to full …
[HTML][HTML] Understanding the optical and bonding properties of hybrid metal-halide (C5H16NP) PbX4 (X= Cl, Br, I) perovskite: A density-functional theory study
S Bouguima, T Ouahrani, A Bouheddadj… - Inorganic Chemistry …, 2021 - Elsevier
Hybrid perovskites have demonstrated high stability and a promising optoelectronic
performance for solar-cells. The quest over their functionalities beyond photo-voltaic …
performance for solar-cells. The quest over their functionalities beyond photo-voltaic …
Structural, mechanical and electronic properties of sodium based fluoroperovskites NaXF3 (X= Mg, Zn) from first-principle calculations
The structural stability, mechanical, electronic and thermodynamic properties of the cubic
sodium based fluoro-perovskite NaXF 3 (X= Mg, Zn) have been studied using density …
sodium based fluoro-perovskite NaXF 3 (X= Mg, Zn) have been studied using density …