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
刊名JOURNAL OF PHYSICAL CHEMISTRY LETTERS
2019-11-21
卷号10期号:22页码:6996
ISSN号1948-7185
DOI10.1021/acs.jpclett.9b02710
文献子类Article
英文摘要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.
WOS关键词ANGLE-RESOLVED PHOTOEMISSION ; ELECTRONIC-STRUCTURE ; OPTICAL-PROPERTIES ; LITHIUM BATTERIES ; QUASI-PARTICLE ; BAND-STRUCTURE ; INTERCALATION COMPOUNDS ; TITANIUM DISULFIDE ; PSEUDOPOTENTIALS ; REFINEMENT
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种英语
出版者AMER CHEMICAL SOC
内容类型期刊论文
源URL[http://ir.sic.ac.cn/handle/331005/27485]  
专题中国科学院上海硅酸盐研究所
推荐引用方式
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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