Dislocation core reconstruction in zinc-blende semiconductors
Dislocation core reconstruction in zinc-blende semiconductors
复制标题
闪锌矿半导体中的位错核心重构
DOI：
10.1088/0953-8984/12/49/303
复制
发表时间：
2000
期刊：
影响因子：
--
通讯作者：
A. Antonelli
中科院分区：
文献类型：
--
作者：
J. F. Justo;A. Fazzio;A. Antonelli
利用从头算的总能量计算方法，计算了锌-闪锌矿半导体中部分位错的核心重构能。发现30°位错的重构能与60°位错的实验活化能几乎成线性比例。位错的电子结构表明，在未重构的核中，间隙态由半填充的一维带组成，在重构后分裂为成键态和反键态。电子间隙中的能态来自于β-偏谱的核心，而与α-偏谱有关的能态则在价带中保持共振。
Using ab initio total-energy calculations, we computed core reconstruction energies of partial dislocations in zinc-blende semiconductors. The reconstruction energy of 30° partials was found to scale almost linearly with the experimental activation energy of 60° dislocations. The electronic structure of a dislocation shows that in an unreconstructed core, the gap states comprise a half-filled one-dimensional band, which splits up into bonding and antibonding states upon reconstruction. The energy states which lie in the electronic gap come from the core of β-partials, while those related to α-partials remain resonant in the valence band.