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首页> 外文期刊>Materials Science and Engineering >General rules of the sub-band gaps in group-Ⅳ (Si, Ge, and Sn)-doped Ⅰ-Ⅲ- Ⅵ_2-type chalcopyrite compounds for intermediate band solar cell: A first-principles study
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General rules of the sub-band gaps in group-Ⅳ (Si, Ge, and Sn)-doped Ⅰ-Ⅲ- Ⅵ_2-type chalcopyrite compounds for intermediate band solar cell: A first-principles study

机译：Ⅳ族（Si，Ge和Sn）掺杂的Ⅰ-Ⅲ-Ⅵ_2型黄铜矿化合物中带太阳能电池子带隙的一般规则：第一性原理研究

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摘要

In this work, we have investigated Si, Ge and Sn doped at III-site(Ga or Al) in CuGaSe2, CuAlSe2, AgGaSe2, and AgAlSe2 as the candidates for intermediate band solar cell (IBSC), and demonstrated that the absolute energy levels of the intermediate band from a given group IV dopant in various Se-based chalcopyrite hosts do not show remarkable changes. This is resulted from the fact that the intermediate band originates from the same anti-bonding state of IV-s and Se-p states. The intermediate bands sequence of Ge* Sn* Si* from the different dopants in the same chalcopyrite host is explained by a simple model based on the atomic orbital energy and bond interaction. Furthermore, Sn-doped CuAlSe2 with the suitable main-gap and sub-gaps has been selected out as a potential candidate for IBSC, and alloying with isovalent cations to adjust to proper sub-band gaps has been demonstrated in Ge-doped (Ag,Cu)AlSe2 and Ag(Ga,Al)Se-2.( )
机译：在这项工作中，我们研究了CuGaSe2，CuAlSe2，AgGaSe2和AgAlSe2中III位（Ga或Al）掺杂的Si，Ge和Sn作为中带太阳能电池（IBSC）的候选材料，并证明了绝对能级各种基于Se的黄铜矿宿主中给定的IV组掺杂剂的中间带的变化没有显示出明显的变化。这是由于以下事实导致的：中间带源自IV-s和Se-p状态的相同抗键状态。通过基于原子轨道能量和键相互作用的简单模型解释了来自同一黄铜矿主体中不同掺杂剂的Ge *

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  • 来源
    《Materials Science and Engineering》 |2018年第10期|147-152|共6页
  • 作者

    Huang Dan; Jiang Jing-Wen; Guo Jin; Zhao Yu-Jun; Chen Rongzhen; Persson Clas;

  • 作者单位

    Univ Oslo, Dept Phys, POB 1048 Blindern, NO-0316 Oslo, Norway;

    Guilin Univ Elect Technol, Sch Mat Sci & Engn, Guangxi Collaborat Innovat Ctr Struct & Property, Guilin, Peoples R China;

    South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China;

    Guangxi Univ, Guangxi Coll & Univ Key Lab Novel Energy Mat & Re, Guangxi Novel Battery Mat Res Ctr Engn Technol,Sc, Guangxi Key Lab Proc Non Ferrous Metall & Feature, Nanning 530004, Peoples R China;

    Univ Oslo, Ctr Mat Sci & Nanotechnol, POB 1048 Blindern, NO-0316 Oslo, Norway;

    Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden;

    South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China;

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  • 正文语种 eng
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  • 关键词

    Intermediate band solar cell; Chalcopyrite compound; First-principles calculation; Doping;

    机译：中频太阳能电池;黄铜矿化合物;第一性原理计算;掺杂;

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