典型文献
Nitrogen-tailored quasiparticle energy gaps of polyynes
文献摘要：
Polyyne,an sp1-hybridized linear allotrope of carbon,has a tunable quasiparticle energy gap,which depends on the terminated chemical ending groups as well as the chain length.Previously,nitrogen doping was utilized to tailor the properties of different kinds of allotrope of carbon.However,how the nitrogen doping tailors the properties of the polyyne remains unexplored.Here,we applied the GW method to study the quasiparticle energy gaps of the N-doped polyynes with different lengths.When a C atom is substituted by an N atom in a polyyne,the quasiparticle energy gap varies with the substituted position in the polyyne.The modification is particularly pronounced when the second-nearest-neighboring carbon atom of a hydrogen atom is substituted.In addition,the nitrogen doping makes the Fermi level closer to the lowest unoccupied molecular orbital,resulting in an n-type semiconductor.Our results suggest another route to tailor the electronic properties of polyyne in addition to the length of polyyne and the terminated chemical ending groups.
文献关键词：
中图分类号：
作者姓名：
Kan Zhang;Jiling Li;Peitao Liu;Guowei Yang;Lei Shi
作者机构：
State Key Laboratory of Optoelectronic Materials and Technologies,Nanotechnology Research Center,Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices,School of Materials Science and Engineering,Sun Yat-sen University,Guangzhou 510275,China;Shenyang National Laboratory for Materials Science,Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China
文献出处：
引用格式：
[1]Kan Zhang;Jiling Li;Peitao Liu;Guowei Yang;Lei Shi-.Nitrogen-tailored quasiparticle energy gaps of polyynes)[J].中国物理B（英文版）,2022(12):180-184
A类：
quasiparticle,polyynes,Polyyne,polyyne
B类：
Nitrogen,tailored,energy,gaps,sp1,hybridized,linear,allotrope,carbon,has,tunable,which,depends,terminated,chemical,ending,groups,well,chain,Previously,nitrogen,doping,was,utilized,properties,different,kinds,However,how,tailors,remains,unexplored,Here,applied,GW,method,study,doped,lengths,When,atom,is,substituted,by,varies,position,modification,particularly,pronounced,when,second,nearest,neighboring,hydrogen,In,addition,makes,Fermi,level,closer,lowest,unoccupied,molecular,orbital,resulting,type,semiconductor,Our,results,suggest,another,route,electronic
AB值：
0.478961
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