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Realizing Shallow Acceptor Levels in Delafossite CuAlO 2 ( 11 2 − 0 ) Surfaces by Chalcogen Doping
Author(s) -
Qin Han,
Zeng Wei,
Jiang ChengLu,
Zhong Mi,
Liu FuSheng,
Tang Bin,
Liu QiJun
Publication year - 2018
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201800381
Subject(s) - delafossite , doping , chalcogen , acceptor , work function , materials science , atom (system on chip) , nanotechnology , computational chemistry , chemistry , crystallography , condensed matter physics , optoelectronics , oxide , metallurgy , physics , layer (electronics) , computer science , embedded system
First‐principles calculations of chalcogen doping at the delafossite CuAlO 2 ( 11 2 − 0 ) surfaces have been performed. The calculated results indicate that the bigger the atomic radius of doping atom (compared with that of O atom) is, the more difficult is the doping process; and the doping process becomes more and more difficult from the surface to the interior of CuAlO 2 ( 11 2 − 0 ) surfaces. The energetic favorability of doping is the best under Al‐rich condition. The work function of chalcogen doping has been calculated, showing that the S‐2 surface has the lowest work function. The band structures and density of states of pure and chalcogen doped CuAlO 2 ( 11 2 − 0 ) surfaces have been given, where the bandgaps, shifts of energy levels, and potential shallow acceptor levels have been analyzed and discussed.