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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 PublicationJOURNAL OF PHYSICAL CHEMISTRY LETTERS
ISSN1948-7185
Volume10Issue:22Pages:6996
SubtypeArticle
AbstractAs 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.
DOI10.1021/acs.jpclett.9b02710
WOS KeywordANGLE-RESOLVED PHOTOEMISSION ; ELECTRONIC-STRUCTURE ; OPTICAL-PROPERTIES ; LITHIUM BATTERIES ; QUASI-PARTICLE ; BAND-STRUCTURE ; INTERCALATION COMPOUNDS ; TITANIUM DISULFIDE ; PSEUDOPOTENTIALS ; REFINEMENT
Language英语
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://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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