Open AccessEffect of transition metals doping on electronic structure and optical properties of β-Ga2O3
Author(s) -
Shanshan Gao,
Weixue Li,
Jianfeng Dai,
Qing Wang,
Zhongqiang Suo
Publication year - 2021
Publication title -
materials research express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 35
ISSN - 2053-1591
DOI - 10.1088/2053-1591/abde10
Subject(s) - doping , materials science , impurity , transition metal , valence (chemistry) , band gap , electronic structure , metal , semiconductor , conduction band , analytical chemistry (journal) , electronic band structure , condensed matter physics , crystallography , chemistry , optoelectronics , electron , metallurgy , physics , organic chemistry , quantum mechanics , biochemistry , catalysis , chromatography
The effects of transition metal (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) doping on the stability, electronic structure and optical properties of β -Ga 2 O 3 have been studied using GGA and GGA + U. The results show that the U value can correct the strong interaction of the d-layer, causing orbital hybridization and affecting the position and number of impurity energy levels. It can move the conduction band to higher energy levels and weaken the role of Ga-3p in the valence band. The Ti-doped β -Ga 2 O 3 is easily formed, followed by V, Cr, Sc, Fe, Mn, Co, Ni, Cu, and Zn doping. Some bands change regularly with the increase of atomic number. All systems become degraded semiconductors after doping. All doping will make the β -Ga 2 O 3 red shift. Among them, the absorption intensity of Cu doping in the visible light range is significantly improved.
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