典型文献
Accurate structural descriptor enabled screening for nitrogen and oxygen vacancy codoped TiO2 with a large bandgap narrowing
文献摘要：
Nitrogen(N)doping has been widely adopted to improve the light absorption of TiO2.However,the newly introduced N-2p states are largely localized thus barely overlap with O-2p states in the valence band of TiO2,resulting in a shoulder-like absorption edge.To realize an apparent overlap between N-2p and O-2p states,charge compensation between N3-and O2-via electron transfer from oxygen vacancies(Vo)to N dopants is one possible strategy.To verify this,in numerous doping configurations of N/Vo-codoped anatase TiO2,we identified two types of Vo position independent N-dopant spatial orderings by efficient screening enabled with a newly designed structural descriptor.Compared with others,these two types of the N-dopant spatial orderings are highly beneficial for charge compensation to produce an apparent overlap between N-2p and O-2p states,therefore achieving a large bandgap narrowing.Furthermore,the two types of the N-dopant spatial orderings can also be generalized to N/Vo-codoped rutile TiO2 for bandgap narrowing.
文献关键词：
中图分类号：
作者姓名：
Kangyu Zhang;Li chang Yin;Gang Liu;Hui-Ming Cheng
作者机构：
Shenyang National Laboratory for Materials Science,Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China;School of Materials Science and Engineering,University of Science and Technology of China,Shenyang 110016,China;Department of Physics and Electronic Information,Huaibei Normal University,Huaibei 235000,China
文献出处：
引用格式：
[1]Kangyu Zhang;Li chang Yin;Gang Liu;Hui-Ming Cheng-.Accurate structural descriptor enabled screening for nitrogen and oxygen vacancy codoped TiO2 with a large bandgap narrowing)[J].材料科学技术（英文版）,2022(27):84-90
A类：
orderings
B类：
Accurate,structural,descriptor,enabled,screening,nitrogen,oxygen,vacancy,codoped,TiO2,bandgap,narrowing,Nitrogen,doping,has,been,widely,adopted,improve,light,absorption,However,newly,introduced,2p,states,largely,localized,thus,barely,overlap,valence,resulting,shoulder,like,edge,To,realize,apparent,between,charge,compensation,N3,via,electron,transfer,from,vacancies,Vo,dopants,one,possible,strategy,verify,this,numerous,configurations,anatase,identified,two,types,position,independent,spatial,by,efficient,designed,Compared,others,these,highly,beneficial,produce,therefore,achieving,Furthermore,also,generalized,rutile
AB值：
0.496886
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