Anomalous radial and angular strain relaxation around dilute p-, isoelectronic-, and n-type dopants in Si crystal

doi:10.1016/j.physb.2016.11.028

	Anomalous radial and angular strain relaxation around dilute p-, isoelectronic-, and n-type dopants in Si crystal
	Dong, JC; Chen DL(陈栋梁); Dong JC(董俊才); Zhao, MS; Chen, DL
刊名	PHYSICA B-CONDENSED MATTER
	2017
卷号	506 页码:198-204
关键词	Silicon doping Local lattice distortion Strain relaxation mechanism Charge localization DFT
ISSN号	0921-4526
DOI	10.1016/j.physb.2016.11.028
文献子类	Article
英文摘要	Doping is widely applied in yielding desirable properties and functions in silicon technology; thus, fully understanding the relaxation mechanism for lattice-mismatch strain is of fundamental importance. Here we systematically study the local lattice distortion near dilute IIIA-, IVA-, and VA-group substitutional dopants in Si crystal using density functional theory, and anomalous radial and angular strain relaxation modes are first revealed. Both the nearest-neighbor (NN) bond-distances and the tetrahedral bond-angles are found to exhibit completely opposite dependence on the electronic configurations for the low Z (Z < 26) and high Z (Z > 26) dopants. More surprisingly, negative and positive angular shifts for the second NN twelve Si2 atoms are unveiled surrounding the p- and n-type dopants, respectively. While electron localization function shows that the doped hole and electron are highly localized near the dopants, hence being responsible for the abnormal angular shifts, a universal radial strain relaxation mechanism dominated by a competition of the Coulomb interactions among the ion-core, bond-charge, and the localized hole or electron is also proposed. These findings may prove to be instrumental in precise design of silicon-based solotronics.
电子版国际标准刊号	1873-2135
WOS关键词	ELECTRON LOCALIZATION ; SEMICONDUCTOR ALLOYS ; SILICON ; DISTORTIONS ; IMPURITIES ; TRANSITION
WOS研究方向	Physics
语种	英语
WOS记录号	WOS:000398052500030
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/284912]
专题	高能物理研究所_多学科研究中心
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Dong, JC,Chen DL,Dong JC,et al. Anomalous radial and angular strain relaxation around dilute p-, isoelectronic-, and n-type dopants in Si crystal[J]. PHYSICA B-CONDENSED MATTER,2017,506:198-204.
APA	Dong, JC,陈栋梁,董俊才,Zhao, MS,&Chen, DL.(2017).Anomalous radial and angular strain relaxation around dilute p-, isoelectronic-, and n-type dopants in Si crystal.PHYSICA B-CONDENSED MATTER,506,198-204.
MLA	Dong, JC,et al."Anomalous radial and angular strain relaxation around dilute p-, isoelectronic-, and n-type dopants in Si crystal".PHYSICA B-CONDENSED MATTER 506(2017):198-204.