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Effects of chalcogen substitution on electronic properties and chemical bondings of delafossite CuAlO 2
Author(s) -
Liu QiJun,
Zhang NingChao,
Liu FuSheng,
Liu ZhengTang
Publication year - 2014
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.201451134
Subject(s) - delafossite , chalcogen , dopant , doping , valence (chemistry) , conductivity , density functional theory , chemistry , band gap , materials science , electronic structure , computational chemistry , inorganic chemistry , crystallography , oxide , organic chemistry , optoelectronics
Due to its p‐type conductivity, CuAlO 2 has been widely studied. However, the conductivity of p‐type CuAlO 2 is much lower than that of n‐type, which limits its applications. We used the generalized gradient approximation and hybrid functional B3LYP to study the effects of chalcogen substitution on the electronic properties and chemical bondings of delafossite CuAlO 2 . The calculated results show that the doping of chalcogen (S, Se, and Te) substituting for O is thermodynamically stable. The calculated volumes, bandgaps, and valence‐band widths of dopants have been detailedly discussed, indicating that the volumes and valence‐band widths are increased, but the bandgaps are decreased. The density of states and charge‐density distribution ranges have been analyzed, suggesting that chalcogen substitution is a good way to design new p‐type Cu‐based TCOs.