碳硅链和氮铝链的电子输运特性的第一性原理研究

采用第一性原理非平衡格林函数方法研究了一维碳硅链 （SiC）_n和氮铝（Al-N）_n的电子输运特性，n为原子链所包含的Si，C（Al,N）原子数目.碳硅链（SiC）_n（或氮铝链（Al-N）_n）置于两个Al（100）电极中.计算了一维碳硅链和氮铝链体系的平衡电导随原子链的长度变化情况.结果发现，它们的平衡电导随原子链的长度增加而减小.对电荷转移分析发现， 关键词： 平衡电导 分子开关 转移电荷

First-principles calculation of the transport properties of silicon-carbon (Si-C) and alumium-nitrogen (Al-N) nanowires

We investigate the transport properties of oue dimensional silicon-carbon ［（SiC）_n］ and alumium- nitrogen ［（Al-N）_n］ nano-wires coupled to two Al（100） electrodes based on a recently developed ab-initio nonequilibrium Green function formalism.The equilibrium conductance of silicon-carbon and alumium-nitrogen nano-wires decrease with the length of wires. The charge transfer of silicon-carbon increases monotonically with the the length of wires. On the contrary, the charge transfer of alumium-nitrogen nano-wire decreases monotonically with the increasing length of wires. The charge transfer changes almost linearly with increasing gate-voltage for both nano-wires and the variation of the equilibrium conductance is different for the wires. With the increase of the gate-voltage, both nano-wires might be good candidates for molecular switch, especially the （AlN）₅ nano-wires.