| 4H-SiC晶体中Vsi本征缺陷研究 |
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| 引用本文： | 程萍,张玉明,张义门.4H-SiC晶体中Vsi本征缺陷研究[J].人工晶体学报,2012,41(4):1011-1014. |
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| 作者姓名： | 程萍 张玉明 张义门 |
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| 作者单位： | 1. 宁波大红鹰学院,宁波,315175
2. 西安电子科技大学,西安,710071 |
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| 基金项目： | 国家自然科学基金(61006060);国家重大科技专项(2009ZX01001)资助项目 |
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| 摘 要： | 采用平面波展开和第一原理赝势法对4H-SiC理想晶体及与Vsi有关的电中性微观本征缺陷(Vsi、Vc-Vsi 、Vc-C、Vsi-Si)的超晶胞进行计算.结果发现:0 K且忽略原子驰豫时,电中性本征缺陷VC-C和Vsi的形成能相差为4.472eV,在此基础上分析了亚稳定型本征缺陷Vsi向稳定型本征缺陷Vc-C转化的理论依据及转化方式,首先发生转移的是h晶格位置上的Si原子,与非故意掺杂4H-SiC外延材料在氙光激励作用下的ESR结果吻合较好.
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| 关 键 词： | 本征缺陷 第一性原理 形成能 4H-SiC |
Research on the Intrinsic Defects of VSi in 4H-SiC |
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| CHENG Ping
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ZHANG Yu-ming
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ZHANG Yi-men.Research on the Intrinsic Defects of VSi in 4H-SiC[J].Journal of Synthetic Crystals,2012,41(4):1011-1014. |
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| Authors: | CHENG Ping ZHANG Yu-ming ZHANG Yi-men |
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| Institution: | 1.Ningbo Dahongying University,Ningbo 315175,China;2.Xidian University,Xi’an 710071,China) |
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| Abstract: | Based on the first-principles pseudopotentials and the plane wave energy band method,the supercell of perfect crystal 4H-SiC and that with the intrinsic defects VSi、VC-VSi、VC-C and VC-Si were calculated separately in this paper.The results show that with ignoring the atomic relaxations,the formation energy of neutral intrinsic defects VC-C is 4.472 eV less than that of VSi at 0 K.The transformation mode and theory between metastable defects VSi and stabilizing VC-C were analyzed based on their formation energy.The first atom transferred is Si that is located in hexagonal lattice when the evolution of VSi and VC-C occurs,which is accordance with the ESR experimental results of unintentionally doped 4H-SiC lighted by Xe. |
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| Keywords: | intrinsic defects first-principles formation energy 4H-SiC |
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