电子科技
電子科技
전자과기
IT AGE
2011年
11期
120-122,146
,共4页
苗亚宁%苗伟%郑力%李洋%贠江妮%张志勇
苗亞寧%苗偉%鄭力%李洋%贠江妮%張誌勇
묘아저%묘위%정력%리양%원강니%장지용
石墨烯%电子结构%缺陷%DFT
石墨烯%電子結構%缺陷%DFT
석묵희%전자결구%결함%DFT
graphene%electronic structure%defect%DFT
基于第一性原理计算方法,通过密度泛函理论（DFT）和广义梯度近似（GGA）对本征及含有缺陷的石墨烯超晶胞进行了电子结构的计算,研究了多种缺陷对石墨烯电子结构的影响。研究发现,多种缺陷均使石墨烯能带在费米能级附近出现缺陷态对应的能带,并导致其能隙有不同程度的增大,而且与之对应的态密度也随之发生相应的变化。其中,Stone-Wales缺陷使石墨烯带隙由0 eV增至0.637 eV,单空位缺陷使带隙由0 eV增至1.591 eV,双空位缺陷使带隙由0 eV增至1.207 eV。
基于第一性原理計算方法,通過密度汎函理論（DFT）和廣義梯度近似（GGA）對本徵及含有缺陷的石墨烯超晶胞進行瞭電子結構的計算,研究瞭多種缺陷對石墨烯電子結構的影響。研究髮現,多種缺陷均使石墨烯能帶在費米能級附近齣現缺陷態對應的能帶,併導緻其能隙有不同程度的增大,而且與之對應的態密度也隨之髮生相應的變化。其中,Stone-Wales缺陷使石墨烯帶隙由0 eV增至0.637 eV,單空位缺陷使帶隙由0 eV增至1.591 eV,雙空位缺陷使帶隙由0 eV增至1.207 eV。
기우제일성원리계산방법,통과밀도범함이론（DFT）화엄의제도근사（GGA）대본정급함유결함적석묵희초정포진행료전자결구적계산,연구료다충결함대석묵희전자결구적영향。연구발현,다충결함균사석묵희능대재비미능급부근출현결함태대응적능대,병도치기능극유불동정도적증대,이차여지대응적태밀도야수지발생상응적변화。기중,Stone-Wales결함사석묵희대극유0 eV증지0.637 eV,단공위결함사대극유0 eV증지1.591 eV,쌍공위결함사대극유0 eV증지1.207 eV。
First-principles calculations within the generalized gradient approximation（GGA） and density functional theory（DFT） are carried out on the electrical structure of eigen and defective Graphene supercell.Several defects,including Stone-Wales defects,single vacancy defects and double vacancy defects,and their effects on the electrical properties of Graphene are studied.It is found that the existence of the several defects are all accompanied with new energy states in the gap,and magnify the Graphene＇s band gap to a corresponding degree,and the density of state changes accordingly.Stones-wales defects add the Graphene＇s band gap up from 0e V to 0.637 eV,and single vacancy defects to 1.591 eV,and double vacancy defects to 1.207 eV.
