卷曲BN纳米片电子性质的第一性原理计算  

First-principle Study on Electronic Properties of BN Nanoscroll

作　　者：冯小勤[1] 陈贵宾[1] 贾建明[1] 

机构地区：[1]淮阴师范学院物理与电子电气工程学院,江苏淮安223300

出　　处：《宁夏大学学报（自然科学版）》2013年第2期136-140,共5页Journal of Ningxia University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(32CGB01)

摘　　要：Zigzag型BN纳米片具有独特结构,卷曲BN纳米片由于层间的耦合作用和对称性的减少,将表现出一定的独特电子性质.通过第一性原理计算,利用MS软件中的DMOL3软件计算了不同机制下卷曲BN的能带结构、最高占据分子轨道、最低未占据分子轨道以及态密度.电场可以调节卷曲BN纳米片带隙的大小,随着电场增大,它们也会出现半导体-金属性的转变,且在同一电场强度下,电子性质的可调性还与电场方向有关.Boron Nitride nano-scrolls will show some unique electronic properties because of the reduction of interlayer coupling and symmetry between nano-sheets while Zigzag Boron Nitride nano-ribbons with unique structure. The density functional theory skillfully related to the electronic exchange between the potential is expressed as density functional theory, the Schrodinger equation, taking into account the electron＇s the complexity of inter-role, remains can be used to solve self-consistent way. The software DMOL3 of Material Studio based on the first principles can be used to calculate the energy band, the highest occupied molecular orbital （HOMO）, the lowest unoccupied molecular orbital （LUMO） and the density of states. The band gaps can be modulated by external electric field. With increasing electric field, a semiconductor-metal transition happens and also depends on the direction of electric field.

关 键 词：第一性原理 卷曲 电场 电子性质 

分 类 号：O472.4[理学—半导体物理] O481.1[理学—物理]