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

doi:10.1021/acs.jpclett.9b02710

CIOMP OpenIR

	Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS2
	H.Wang; Z.Z.Qiu; W.Y.Xia; C.Ming; Y.Y.Han; L.Cao; J.Lu
	2019
发表期刊	Journal of Physical Chemistry Letters
ISSN	1948-7185
卷号	10 期号:22 页码:6996-7001
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.
关键词	angle-resolved photoemission,electronic-structure,optical-properties,lithium batteries,quasi-particle,band-structure,intercalation,compounds,titanium disulfide,pseudopotentials,refinement,Chemistry,Science & Technology - Other Topics,Materials Science,Physics
DOI	10.1021/acs.jpclett.9b02710
收录类别	SCI ; EI
语种	英语
引用统计
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/63015
专题	中国科学院长春光学精密机械与物理研究所
推荐引用方式 GB/T 7714	H.Wang,Z.Z.Qiu,W.Y.Xia,et al. Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS2[J]. Journal of Physical Chemistry Letters,2019,10(22):6996-7001.
APA	H.Wang.,Z.Z.Qiu.,W.Y.Xia.,C.Ming.,Y.Y.Han.,...&J.Lu.(2019).Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS2.Journal of Physical Chemistry Letters,10(22),6996-7001.
MLA	H.Wang,et al."Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS2".Journal of Physical Chemistry Letters 10.22(2019):6996-7001.

条目包含的文件
文件名称/大小	文献类型	版本类型	开放类型	使用许可
Semimetal or Semicon（2155KB）	期刊论文	出版稿	开放获取	CC BY-NC-SA	浏览下载