半导体的热电系数由品质因子ZT=S²Tσ_e/σ_T描述。文章分析了掺杂Ge位置和溶度对NW的zero-bias transmission的影响来分析其热电性能。

结果表明：替位掺杂几乎不影响T-ε关系，而间隙掺杂则会大幅降低T。但是由于间隙掺杂的形成能比替位掺杂的形成能高3.2-3.7 eV，间隙掺杂几乎不出现。而且散射在价带更大。此外，低溶度时，电导很高；随着溶度升高，电导下降；继续增加溶度，由于形成突变结，散射主要发生在界面，电导又增大。

所用计算软件：Siesta

Starting from version 3.0, SIESTA includes the TranSIESTA module, which provides the ability to model open-boundary systems where ballistic electron transport is taking place. Using TranSIESTA one can compute electronic transport properties, such as the zero-bias conductance and the I-V characteristic, of a nanoscale system in contact with two electrodes at different electrochemical potentials.（摘自http://departments.icmab.es/leem/siesta/About/overview.html）

文献：Amato, M.; Ossicini, S.; Rurali, R., Electron transport in SiGe alloy nanowires in the ballistic regime from first-principles. Nano letters 2012, 12 (6), 2717-21.