Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS2

doi:10.1021/acs.jpclett.9b02710

SIC OpenIR

	Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS2
	Wang, Han; Qiu, Zhizhan; Xia, Weiyi; Ming, Chen; Han, Yuyan; Cao, Liang; Lu, Jiong; Zhang, Peihong; Zhang, Shengbai; Xu, Hai; Sun, Yi-Yang
	2019-11-21
Source Publication	JOURNAL OF PHYSICAL CHEMISTRY LETTERS
ISSN	1948-7185
Volume	10 Issue:22 Pages:6996
Subtype	Article
Abstract	As an intensively studied electrode material for secondary batteries, TiS2 is known to exhibit high electrical conductivity without extrinsic doping. However, the origin of this high conductivity, either being a semimetal or a heavily self-doped semiconductor, has been debated for several decades. Here, combining quasi-particle GW calculations, density functional theory (DFT) study on intrinsic defects, and scanning tunneling microscopy/spectroscopy (STM/STS) measurements, we conclude that stoichiometric TiS2 is a semiconductor with an indirect band gap of about 0.5 eV. The high conductivity of TiS2 is therefore caused by heavy self-doping. Our DFT results suggest that the dominant donor defect that is responsible for the self-doping under thermal equilibrium is Ti interstitial, which is corroborated by our STM/STS measurements.
DOI	10.1021/acs.jpclett.9b02710
WOS Keyword	ANGLE-RESOLVED PHOTOEMISSION ; ELECTRONIC-STRUCTURE ; OPTICAL-PROPERTIES ; LITHIUM BATTERIES ; QUASI-PARTICLE ; BAND-STRUCTURE ; INTERCALATION COMPOUNDS ; TITANIUM DISULFIDE ; PSEUDOPOTENTIALS ; REFINEMENT
Language	英语
WOS Research Area	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
Publisher	AMER CHEMICAL SOC
Citation statistics	Cited Times:5[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.sic.ac.cn/handle/331005/27485
Collection	中国科学院上海硅酸盐研究所
Recommended Citation GB/T 7714	Wang, Han,Qiu, Zhizhan,Xia, Weiyi,et al. Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS2[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2019,10(22):6996.
APA	Wang, Han.,Qiu, Zhizhan.,Xia, Weiyi.,Ming, Chen.,Han, Yuyan.,...&Sun, Yi-Yang.(2019).Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS2.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,10(22),6996.
MLA	Wang, Han,et al."Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS2".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 10.22(2019):6996.

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