Floating Electron States in Covalent Semiconductors
Floating Electron States in Covalent Semiconductors
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DOI：
10.1103/physrevlett.108.246404
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发表时间：
2012-06-15
影响因子：
8.6
通讯作者：
Oshiyama, Atsushi
中科院分区：
文献类型：
--
作者：
Matsushita, Yu-ichiro;Furuya, Shinnosuke;Oshiyama, Atsushi
我们报告第一性原理电子结构计算，澄清了共价半导体中电子态的浮动性质。研究发现，在大多数半导体中，几种电导和价带态的波函数，包括电导带最小值，并不像人们认为的那样分布在原子位置附近，而是漂浮在间隙通道中。间隙通道的方向和形状取决于晶体的对称性，因此考虑到晶体的浮动性质，可以很自然地解释碳化硅多晶中能量间隙的神秘变化。
We report first-principles electronic-structure calculations that clarify the floating nature of electron states in covalent semiconductors. It is found that wave functions of several conduction-and valence-band states, including the conduction-band minima, do not distribute near atomic sites, as was taken for granted, but float in interstitial channels in most semiconductors. The directions and shapes of the interstitial channels depend on the crystal symmetry so that mysterious variation of the energy gaps in SiC polymorphs is naturally explained by considering the floating nature.