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Single crystal growth and the electronic structure of TlPb_2Br_5

机译：TlPb_2Br_5的单晶生长和电子结构

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摘要

We report on measurements of the X-ray photoelectron core-level and valence-band spectra for pristine and Ar~+-ion irradiated surfaces of a TlPb_2Br_5 single crystal grown by the Bridgman-Stockbarger method. The present X-ray photoelectron spectroscopy results reveal high chemical stability of TlPb_2Br_5 single crystal surface. Total and partial densities of states of atoms constituting TlPb_2Br_5 are calculated using the full potential linearized augmented plane wave (FP-LAPW) method. The FP-LAPW data indicate that dominant contributors in the valence band of TlPb_2Br_5 are the Br 4p-like states: their contributions dominate at the top and in the central portion of the valence band with also significant contributions throughout the whole valence-band region. The bottom of the conduction band is composed mainly of contributions of the unoccupied Pb 6p-like states. In addition, our FP-LAPW calculations reveal that TlPb2. Br_5 is an indirect-gap material with band gap of 2.92 eV.
机译：我们报告了通过Bridgman-Stockbarger方法生长的TlPb_2Br_5单晶的原始和Ar〜+离子辐照表面的X射线光电子核能级和价带谱的测量结果。目前的X射线光电子能谱结果表明TlPb_2Br_5单晶表面具有很高的化学稳定性。使用全势线性化增强平面波（FP-LAPW）方法计算构成TlPb_2Br_5的原子的状态的总密度和部分密度。 FP-LAPW数据表明，TlPb_2Br_5价带中的主要贡献者是类似Br 4p的状态：它们的贡献在价带的顶部和中央部分占主导地位，在整个价带区域中也有重要贡献。导带的底部主要由未占据的Pb 6p状态贡献。另外，我们的FP-LAPW计算结果显示TlPb2。 Br_5是一种带隙为2.92 eV的间接间隙材料。

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  • 来源
    《Optical Materials》 |2013年第2期|251-258|共8页
  • 作者

    O.Y. Khyzhun; V.L. Bekenev; N.M. Denysyuk; I.V. Kityk; P. Rakus; A.O. Fedorchuk; S.P. Danylchuk; O.V. Parasyuk;

  • 作者单位

    Institute for Problems of Materials Science National Academy of Sciences of Ukraine 3 Krzhyzhanivsky Street Kyiv 03142 Ukraine;

    Electrical Engineering Department Czestochowa University Technology Armii Krajowej 17 Czestochowa Poland;

    Department of Inorganic and Organic Chemistry Lviv National University of Veterinary Medicine and Biotechnologies Pekarska Street 50 Lviv 79010 Ukraine;

    Department of Solid State Physics Eastern European National University 13 Voli Avenue Lutsk 43025 Ukraine;

    Department of Inorganic and Physical Chemistry Eastern European National University 13 Voli Avenue Lutsk 43025 Ukraine;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Semiconductors; Crystal growth; Ab initio calculations; Electronic band structure; TlPb_2Br_5;

    机译：半导体;晶体生长;从头算起;电子频段结构;TlPb_2Br_5;

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