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.

引用

页码：107 / 112

页数：6

共 18 条

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