期刊信息

  • 刊名： 河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
  • 主办： 河北师范大学
  • ISSN： 1000-5854
  • CN： 13-1061/N
  • 中国科技核心期刊
  • 中国期刊方阵入选期刊
  • 中国高校优秀科技期刊
  • 华北优秀期刊
  • 河北省优秀科技期刊

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原子链耦合石墨烯电子输运性质的第一性原理计算

  • 1. 宜宾学院 化学与化工学院, 四川 宜宾 644000;
    2. 宜宾学院 物理与电子工程学院, 四川 宜宾 644000
  • DOI： 10.13763/j.cnki.jhebnu.nse.2017.01.007

Calculation on Electron Transport Properties of Atomic Chain CouplingGraphene from First Principles

摘要/Abstract

摘要：

基于密度泛函理论，运用非平衡格林函数的方法，对B直线原子链、N直线原子链、Si直线原子链耦合石墨烯纳米带构成分子器件的电子输运特性进行了第一性原理模拟，计算得到3种不同构型分子器件的平衡电导，分别为1.16 G0，0.79 G0，1.16 G0.电荷布局计算结果表明，原子链耦合石墨烯改变了原子链原子的局域态密度，为电子的传输提供了更多的隧穿模式.在0~1.2 V时，对于graphene+5B，graphene+5Si分子器件的电流随着电压的增大而增大，其I-V关系近似为线性关系，表现出金属导电特性；而对于graphene+5N分别在0~0.7 V，0.9~1.2 V时，I-V关系近似为线性，但在0.7~0.8 V时却存在负微分电阻现象.

Abstract：

Electron transport properties of boron linear atomic chains, nitrogen linear atomic chains, silicon linear atomic chains, coupling with graphene nanoribbons,are simulated with a combination of density functional theory and non-equilibrium green's function method from first principles. The equilibrium conductance of three kinds of molecular devices is 1.16 G0, 0.79 G0,1.16 G0, respectively. The results of calculation on Mulliken population show that atomic chains coupling graphene nanoribbons change the local density of states of the atoms in the chain, and it provides more tunneling mode for electron transport. In the voltage range of 0~1.2 V,the current increases with the voltage increasing for graphene+5B and graphene+5Si molecular devices,the relationship of I-V is approximately to linear. That shows these two kinds of molecular devices have metal conductive properties.In the voltage range of 0~0.7 V and 0.9~1.2 V,the relationship of I-V approximate to linear,but in the range of 0.7~0.8 V,there is a negative differential resistance phenomenon for graphene+5N molecular devices.

关键词

关键词： 原子链 ; 石墨烯 ; 电子输运 ; 平衡电导
Key words： atomic chains ; graphene ; electron transport ; equilibrium conductance

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