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半导体的热电系数由品质因子ZT=S2Tσe/σT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.
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