Evaluation of Ni doping for promoting favorable electronic structures in CuCrO2 and AgCrO2 from a first-principles perspective
Sign Up to like & getrecommendations! Published in 2020 at "Ceramics International"
DOI: 10.1016/j.ceramint.2020.07.152
Abstract: Abstract Doping transparent conducting oxides in the delafossite form with Ni has been presented in the literature as an exciting candidate to improving the conductivity while maintaining the transparency of these materials. Here, the effects… read more here.
Keywords: doping promoting; hole; effective masses; cucro2 agcro2 ... See more keywords
Anhydrous proline crystals: Structural optimization, optoelectronic properties, effective masses and Frenkel exciton energy
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2018.05.006
Abstract: Abstract The anhydrous orthorhombic l -proline crystal P 2 1 2 1 2 1 ( Z = 4 ) was studied using density functional theory (DFT) calculations to obtain its structural, electronic and optical properties.… read more here.
Keywords: absorption; energy; effective masses; proline ... See more keywords
Effective masses of the tin sulfide influenced by intrinsic defects: A theoretical prediction
Sign Up to like & getrecommendations! Published in 2021 at "Materials Letters"
DOI: 10.1016/j.matlet.2021.129679
Abstract: Abstract We performed a theoretical study within the Density Functional Perturbation Theory framework to analyze the influence of intrinsic defects in the effective mass of the charge carriers of tin sulfide. We modeled the orthorhombic… read more here.
Keywords: effective masses; sulfide influenced; influenced intrinsic; intrinsic defects ... See more keywords
Electronic structures, effective masses and optical properties of B6Ch (Ch=O, S, Se, Te) based on DFT study
Sign Up to like & getrecommendations! Published in 2021 at "Solid State Communications"
DOI: 10.1016/j.ssc.2021.114423
Abstract: Abstract In this paper, crystal structures, effective masses, electronic and optical properties of B6Ch (Ch = O, S, Se, Te) are studied within density functional theory (DFT). The band structures show that B6O, B6S and B6Se are… read more here.
Keywords: effective masses; properties b6ch; electronic structures; optical properties ... See more keywords
Computational Characterization of the Dependence of Halide Perovskite Effective Masses on Chemical Composition and Structure
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b04898
Abstract: Effective masses are calculated for a large variety of perovskites of the form ABX3 differing in chemical composition (A= Na, Li, Cs; B = Pb, Sn; X= Cl, Br, I) and crystal structure. In addition,… read more here.
Keywords: chemical composition; effective masses; band; structure ... See more keywords
Influence of crystal structure on charge carrier effective masses in BiFeO3
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.100.085120
Abstract: Ferroelectric-based photovoltaics have shown great promise as a source of renewable energy, thanks to their in-built charge separation capability, yet their efficiency is often limited by low charge carrier mobilities. In this work, we compare… read more here.
Keywords: effective masses; carrier effective; charge carrier; structure ... See more keywords