SIMULATION OF THE AMORPHOUS-SILICON PROPERTIES AND THEIR DEPENDENCE ON SAMPLE PREPARATION

被引：58
|
作者：
SERVALLI, G
COLOMBO, L
机构：
[1] Dipartimento di Fisica, Universitä di Milano, Milano, 20133
来源：
EUROPHYSICS LETTERS | 1993年 / 22卷 / 02期
关键词：
AMORPHOUS AND POLYMERIC MATERIALS; TREATMENT OF MATERIALS AND ITS EFFECTS ON MICROSTRUCTURES AND PROPERTIES; COMPUTATIONAL MODELING;
D O I：
10.1209/0295-5075/22/2/006
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We present a thorough theoretical investigation on pure amorphous silicon (a-Si) at room temperature, within a tight-binding molecular-dynamics scheme. We demonstrate that both structural and electronic properties of a-Si depend on the sample preparation, here obtained by quenching from the melt. Possible size effects are also investigated using 64- and 216-atom supercells. Finally, we discuss the reliability and transferability of the present scheme for large-scale simulations of covalent materials.
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页码：107 / 112
页数：6
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