论文标题
紧张键对无定形硅电子结构的影响
The Effect of Strained Bonds on the Electronic Structure of Amorphous Silicon
论文作者
论文摘要
使用经典的分子动力学（MD）方案生成了几种无定形硅结构，该方案的熔点和淬灭速率不同。对这些结构的计算电子特性的分析表明，对于太阳能电池和薄膜晶体管应用感兴趣的A-SI的Midgap状态密度可以与键角标准偏差相关。我们还发现，该参数可以强烈确定A-SI的过量能量，这是理论上生成A-SI的现实原子结构的重要标准。
Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed that the midgap state density of a-Si which is of interest for solar cell and thin film transistor applications can be correlated to bond angle standard deviation. We also found that this parameter can strongly determine the excess energy of a-Si, which is an important criteria in theoretically generating realistic atomic structures of a-Si.
