以緊束縛模型使用supercell方法計算半導體中的雜質能態與奈米線能帶結構

Abstract

我們以緊束縛模型(Tight-Binding theory)發展以supercell計算塊材能帶的方法，並且將此方法應用在雜質與奈米線電子結構的計算上。在原有的緊束縛模型當中結合雜質的模型，我們可以成功的模擬出半導體中加入雜質後的雜質能態。塊材是三維的週期系統，將週期限制在一個維度上，就能模擬在空間當中週期性延伸的奈米線，加上表面懸鍵的處理我們可以計算奈米線的能帶結構。

We calculate the electronic structure of bulk by supercell with the tight-binding theory, and further apply the supercell technique to the calculation of impurity state in semiconductors and the band structure of nanowires. Combining the tight-binding theory with impurity model helps us calculate the impurity state successfully. We consider a 3-D periodic system in bulk, and 1-D in nanowires. We can calculate the band structure for nanowires successfully with the appropriate surface treatment, just in the same way we do for 0-D NC.