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 |
DOI | 10.1021/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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