B、N掺杂4-ZGNR电子输运性质的理论计算

Theoretical calculation of electronic transport properties of 4-ZGNR doped with B/N atom

运用密度泛函理论结合非平衡格林函数的方法,对锯齿型石墨烯纳米带4-ZGNR掺杂B、N原子的电子输运进行了计算.结果得到在0～1.0V的电压范围内,4-ZGNR及其分别掺杂B、N原子3种纳米器件的电流-电压曲线具有明显的非线性关系;掺杂B、N对4-ZGNR费米能级附近电子的输运起到了一定抑制作用,在一定能量区域的电子存在完全共振背散射;4-ZGNR掺杂B原子后表现出负微分电阻现象.

By the first-principles calculations based on density functional theory and non-equilibrium Green’s function method,the electronic transport properties of zigzag graphene nanoribbon(4-ZGNR)and it doped with boron or nitrogen atoms are investigated.Results show that there is an obvious nonlinear current-voltage relationship for the three nano-devices in the voltage range of 0-1.0 V.It is also found that doping boron or nitrogen atoms may reduce the transport effect of electrons near the 4-ZGNR fermi level and there exists a complete resonant backscattering in certain energy regions.4-ZGNR doped with boron atoms exhibits obvious negative differential resistance.