Electronic and Optical Properties of 2D Materials Constructed from Light Atoms.
Sign Up to like & getrecommendations! Published in 2018 at "Advanced materials"
DOI: 10.1002/adma.201801600
Abstract: Boron, carbon, nitrogen, and oxygen atoms can form various building blocks for further construction of structurally well-defined 2D materials (2DMs). Both in theory and experiment, it has been documented that the electronic structures and optical… read more here.
Keywords: constructed light; properties materials; light atoms; optical properties ... See more keywords
Electronic and Optical Properties of 2D Transition Metal Carbides and Nitrides (MXenes).
Sign Up to like & getrecommendations! Published in 2018 at "Advanced materials"
DOI: 10.1002/adma.201804779
Abstract: 2D transition metal carbides, carbonitrides, and nitrides, known as MXenes, are a rapidly growing family of 2D materials with close to 30 members experimentally synthesized, and dozens more studied theoretically. They exhibit outstanding electronic, optical,… read more here.
Keywords: metal carbides; optical properties; electronic optical; transition metal ... See more keywords
First‐principles investigation of electronic and optical properties of H‐doped FeS2
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Energy Research"
DOI: 10.1002/er.6510
Abstract: Although the FeS2 is a promising electrocatalyst for hydrogen storage, the electronic and optical properties of the hydrogenated FeS2 are unclear. To solve these problems, we apply the first‐principles calculations to study the hydrogenated behavior,… read more here.
Keywords: electronic optical; properties doped; doped fes2; fes2 ... See more keywords
Influence of N‐vacancy on the electronic and optical properties of bulk GaN from first‐principles investigations
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Energy Research"
DOI: 10.1002/er.6744
Abstract: Gallium nitride (GaN) is a promising semiconductor material for the application of the high power electronic, optoelectronic, laser diodes, etc. The previous works have been focused on the electronic and optical properties of the monolayer… read more here.
Keywords: electronic optical; bulk gan; vacancy electronic; properties bulk ... See more keywords
The influence of Sc doping on structural, electronic and optical properties of Be12O12, Mg12O12 and Ca12O12 nanocages: a DFT study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3243-x
Abstract: Density functional theory (DFT) calculations were used to study the effect of scandium doping on the structural, energetic, electronic, linear and nonlinear optical (NLO) properties of Be12O12, Mg12O12 and Ca12O12 nanoclusters. Scandium (Sc) doping on… read more here.
Keywords: properties be12o12; mg12o12 ca12o12; electronic optical; optical properties ... See more keywords
Electronic and optical properties of C24, C12X6Y6, and X12Y12 (X = B, Al and Y = N, P)
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3735-3
Abstract: AbstractUtilizing first-principles calculations, we studied the electronic and optical properties of C24, C12X6Y6, and X12Y12 fullerenes (X = B, Al; Y = N, P). These fullerenes are energetically stable, as demonstrated by their negative cohesive energies. The energy gap… read more here.
Keywords: optical properties; electronic optical; c12x6y6 x12y12; properties c24 ... See more keywords
Electronic and optical properties of superhard C–N materials: a first-principles study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Electronics"
DOI: 10.1007/s10825-017-0959-x
Abstract: The geometrical, electronic, and optical properties of 11 superhard C–N structures were investigated using density functional theory. The lattice parameters and energy bandgaps were calculated and compared with theoretical reports in literature. The absorption, reflectivity,… read more here.
Keywords: superhard materials; properties superhard; optical properties; electronic optical ... See more keywords
Studying temperature effects on electronic and optical properties of cubic CH3NH3SnI3 perovskite
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Electronics"
DOI: 10.1007/s10825-020-01443-3
Abstract: CH3NH3SnI3 is a promising lead-free perovskite structure for the absorber layer in solar cells. In this work, for the first time, we simulated the effect of temperature change on the electronic and optical properties of… read more here.
Keywords: studying temperature; ch3nh3sni3 perovskite; optical properties; electronic optical ... See more keywords
Ab initio prediction of the structural, electronic and optical behavior of novel combinations of ternary perovskite oxides ATiO3 (A = Rb, Cs, Fr) using the Hubbard ‘U’ correction for optoelectronic devices
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Electronics"
DOI: 10.1007/s10825-020-01571-w
Abstract: The structural and optoelectronic properties of ATiO3 (A = Rb, Cs, and Fr) perovskite oxides in the cubic phase are investigated using an ab initio method based on density functional theory. The exchange correlation function is determined by… read more here.
Keywords: optoelectronic devices; prediction structural; structural electronic; electronic optical ... See more keywords
Structural, electronic, and optical properties of some new dithienosilole derivatives
Sign Up to like & getrecommendations! Published in 2020 at "Structural Chemistry"
DOI: 10.1007/s11224-020-01565-1
Abstract: Structural, electronic, and optical properties of a series of organic semiconductors based on dithienosilole (DTS) and its derivatives were theoretically studied using density functional theory (DFT) and time-dependent-DFT (TD-DFT) methods. Our calculated results suggest that… read more here.
Keywords: structural electronic; optical properties; electronic optical; dithienosilole derivatives ... See more keywords
Electronic and Optical Properties of CsSnI3−yCly (y = 0, 1, 2, 3) Perovskites: a DFT Study
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Electronic Materials"
DOI: 10.1007/s11664-018-06850-8
Abstract: Halide perovskite-based solar cells are attractive due to their excellent power conversion efficiency and low cost. Sn-based halide perovskites CsSnI3−yCly (y = 0, 1, 2, 3) are investigated in this work using first-principles calculations based on density… read more here.
Keywords: properties cssni3; optical properties; electronic optical; ycly perovskites ... See more keywords