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DFT Study of Effects of Potassium Doping on Band Structure of Crystalline Cuprous Azide
Author(s) -
ZHU WeiHua,
ZHANG XiaoWen,
WEI Tao,
XIAO HeMing
Publication year - 2008
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200890382
Subject(s) - chemistry , doping , impurity , density functional theory , vacancy defect , azide , band gap , nucleation , crystal (programming language) , crystallography , condensed matter physics , chemical physics , computational chemistry , organic chemistry , physics , computer science , programming language
The structure and defect formation energies of the K‐doped CuN 3 were studied using density functional theory within the generalized gradient approximation. The results show that the K‐doping breaks the azide symmetry and causes asymmetric atomic displacement. As the K‐doping level increases, the band gap of the doped system gradually increases. The K impurity is easily incorporated into the crystal thermodynamically. The Cu vacancy is easily created thermodynamically and the K impurity can serve as nucleation centers for vacancy clustering. Finally the effects of K‐doping concentrations on the sensitivity of CuN 3 were understood based on electronic structures.