Optoelectronic and thermoelectric response of Ca5Al2Sb6 to shift of band gap from direct to indirect
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Materials Science: Materials in Electronics"
DOI: 10.1007/s10854-017-7368-6
Abstract: The structural, optoelectronic and thermoelectric properties of Ca5Al2Sb6 under applied external pressures have been studied using the full potential linear augmented plane wave method. WIEN2k code is used with considering the generalized gradient approximation (GGA),… read more here.
Keywords: gap; band gap; direct indirect; optoelectronic thermoelectric ... See more keywords
Study of optoelectronic and thermoelectric properties of BaSiO 3 perovskite under moderate pressure for energy renewable devices applications
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2018.04.024
Abstract: Abstract The pressure effects on the mechanical, optoelectronic and thermoelectric behaviors of BaSiO3 are studied using DFT based Wien2K code. The mechanical stability is confirmed through the computed Poisson and Pugh ratios, and thermo-dynamical stability… read more here.
Keywords: energy; study optoelectronic; optoelectronic thermoelectric; moderate pressure ... See more keywords
Ab initio study of the structural, electronic, optical and elastic properties of promising optoelectronic and thermoelectric compounds MgSc2X4 (X = S; Se)
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Solid State Chemistry"
DOI: 10.1016/j.jssc.2020.121763
Abstract: Abstract In this paper, we study theoretically the structural, electronic, optical, elastic and thermoelectric properties of MgSc2X4 (X = S; Se) compounds using first-principles calculations. The calculated band structure reveals that MgSc2S4 and MgSc2Se4 are direct-gap semiconductors.… read more here.
Keywords: optical elastic; structural electronic; thermoelectric compounds; electronic optical ... See more keywords
Investigation of Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of BaXF3 (X = Co, Ir) Fluoro-Perovskites: Promising Materials for Optoelectronic and Thermoelectric Applications
Sign Up to like & getrecommendations! Published in 2023 at "ACS Omega"
DOI: 10.1021/acsomega.2c05845
Abstract: 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-perovskites. The Birch–Murnaghan fit to the energy-vs-volume data and formation energy… read more here.
Keywords: fluoro perovskites; properties baxf3; bacof3; optoelectronic thermoelectric ... See more keywords
Investigating the Optoelectronic and Thermoelectric Properties of CdTe Systems in Different Phases: A First-Principles Study
Sign Up to like & getrecommendations! Published in 2023 at "ACS Omega"
DOI: 10.1021/acsomega.3c00757
Abstract: CdTe is a potential material for making efficient and stable solar cells. The present study aimed to systematically investigate the electronic, optical, and thermoelectric properties of different structural phases of CdTe using density functional theory.… read more here.
Keywords: band; cdte systems; investigating optoelectronic; optoelectronic thermoelectric ... See more keywords
A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms232315266
Abstract: A first-principles calculation based on DFT investigations on the structural, optoelectronic, and thermoelectric characteristics of the newly designed pyrochlore oxides La2Tm2O7 (Tm = Hf, Zr) is presented in this study. The main quest of the… read more here.
Keywords: structural optoelectronic; pyrochlore oxides; energy; optoelectronic thermoelectric ... See more keywords