Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS2.,The Journal of Physical Chemistry Letters

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Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS2.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2019-10-31 , DOI: 10.1021/acs.jpclett.9b02710
Han Wang _{1,

2} , Zhizhan Qiu ₃ , Weiyi Xia ₄ , Chen Ming ₅ , Yuyan Han ₆ , Liang Cao ₆ , Jiong Lu ₃ , Peihong Zhang ₄ , Shengbai Zhang ₁ , Hai Xu _{7,

8} , Yi-Yang Sun _{1,

5}

Affiliation

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.

中文翻译：

半金属或半导体：TiS2中高本征电导率的性质。

作为用于二次电池的深入研究的电极材料，已知TiS2表现出高电导率而无外部掺杂。但是，这种高导电性的起源是半金属还是自重掺杂的半导体，已有数十年的历史了。在这里，结合准粒子GW计算，对固有缺陷的密度泛函理论（DFT）研究和扫描隧道显微镜/光谱学（STM / STS）测量，我们得出结论，化学计量的TiS2是一种间接带隙约为0.5 eV的半导体。因此，TiS2的高电导率是由大量的自掺杂引起的。我们的DFT结果表明，在热平衡下负责自掺杂的主要供体缺陷是Ti间隙，这通过我们的STM / STS测量得到证实。

更新日期：2019-11-01

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