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Ab initio study of GaN periodically substituted by transition metal for intermediate band materials
Author(s) -
Wang Jian,
Xing Yucheng,
Luo Yi
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201046474
Subject(s) - band gap , materials science , ab initio , direct and indirect band gaps , valence band , semimetal , electronic band structure , density functional theory , conduction band , valence (chemistry) , metal , absorption (acoustics) , condensed matter physics , molecular physics , chemistry , computational chemistry , optoelectronics , physics , electron , quantum mechanics , metallurgy , composite material , organic chemistry
The electronic and optical properties of Ga x −1 (TM)N x materials, where TM is the transition metal Sc, Ti, V, Cr, Mn and Fe, are studied with density functional theory to survey the candidates of intermediate band (IB) material. The result shows that the sub‐band formed in the GaN band gap moves from the conduction band (CB) towards the valence band (VB) as the atomic number of TM increases, and its width becomes larger with the increase of TM concentration. Ga 7 MnN 8 , Ga 7 FeN 8 , Ga 15 MnN 16 and Ga 15 FeN 16 exhibit partially filled IBs that are completely isolated from the CB and the VB. The absorption coefficient in sub‐band‐gap energy is greatly improved by the induction of the IB compared to the GaN host.The calculated absorption coefficients of GaN, Ga 7 FeN 8 and Ga 15 FeN 16 .