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虎门体育官方登录入口网:标题

Theoretical studies of geometry asymmetry in tellurium nanostructures: intrinsic dipole, charge separation, and semiconductor-metal transition

虎门体育官方登录入口网:作者

作者:Tan, YM (Tan, Yan-Mei)^[1 ]; Zhao, YJ (Zhao, Yu-Jun)^[1,2 ]; Luo, LB (Luo, Lin-Bao)^[3 ]; Yang, XB (Yang, Xiao-Bao)^[1,2 ]; Xu, H (Xu, Hu)^[4 ]

虎门体育官方登录入口网:期刊信息

虎门体育官方登录入口网:摘要

Bulk tellurium (Te) presents a threefold screw axis with highly anisotropic chain structure, where every Te atom forms strong covalent bonds in the chain and much weaker bonds in the adjacent chains. The bonds in the adjacent chains are critical to the total energies of Te nanostructures since the nearest neighbors are always saturated. Confirmed by our model simulation and first-principles calculations, the nanobelts would be stabilized at the temperature of 600 K due to the entropy effect, though the hexagonal nanowires have the smallest surface-to-volume ratio. Attributed to the geometry asymmetry of the highly anisotropic chain, we showed that the difference of weaker bonds' distribution induces an intrinsic dipole, and thus a charge separation at the two ends of Te nanobelts. Interestingly, it further leads to a semiconductor-metal transition which is also verified by our first-principles calculations. Our finding provides a new mechanism of charge separation and semiconductor-metal transition, due to the unique asymmetry of geometry in Te nanostructures.

虎门体育官方登录入口网:关键词

KeyWords Plus:GENERALIZED GRADIENT APPROXIMATION; SILICON NANOWIRES; BAND STRUCTURE; SOLAR-CELLS; SELENIUM; TE; EFFICIENT; SE

虎门体育官方登录入口网:作者信息

作者信息

通讯作者地址:Yang, XB (通讯作者)

S China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China.   增强组织信息的名称     South China University of Technology

地址:

	[ 1 ] S China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology
	[ 2 ] Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou, Guangdong, Peoples R China
	[ 3 ] Hefei Univ Technol, Sch Elect Sci & Appl Phys, Hefei 230009, Anhui, Peoples R China   增强组织信息的名称     Hefei University of Technology
	[ 4 ] South Univ Sci & Technol China, Dept Phys, Shenzhen, Peoples R China   增强组织信息的名称     Southern University of Science & Technology

电子邮件地址:scxbyang@scut.edu.cn

虎门体育官方登录入口网:出版商

ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND

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