淡江大學機構典藏:Item 987654321/115580
English  |  正體中文  |  简体中文  |  全文笔数/总笔数 : 62805/95882 (66%)
造访人次 : 3911480      在线人数 : 360
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
搜寻范围 查询小技巧：
  • 您可在西文检索词汇前后加上"双引号"，以获取较精准的检索结果
  • 若欲以作者姓名搜寻，建议至进阶搜寻限定作者字段，可获得较完整数据
    •  进阶搜寻


    jsp.display-item.identifier=請使用永久網址來引用或連結此文件: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/115580


    题名: DFT plus U study on the electronic structures and optical properties of pyrite and marcasite
    作者: Yuqiong Li, Jianhua Chen*, Ye Chen, Cuihua Zhao, Ming-Hsien Lee, Tse-Hsing Lin
    关键词: Pyrite;Marcasite;Electronic structures;Optical properties;Density functional method
    日期: 2018-07
    上传时间: 2018-11-15 12:10:41 (UTC+8)
    摘要: Pyrite is an attractive material as its good photovoltaic performance; however, the presence of marcasite phase is considered to be detrimental to pyrite as a photovoltaic material due to its low band gap. Density functional theory (DFT) combined with Hubbard U correction was used to perform the calculations on the crystal structures, electronic structures, and optical properties of pyrite and marcasite in the present work. When a U value of 1.5 eV is adopted to Fe 3d, the band gaps of pyrite and marcasite are calculated to be 1.05 eV and 1.33 eV, respectively, compared to 0.54 eV and 1.05 eV without adopting U. It is found that the fundamental band gap in pyrite is formed by Fe 3d-S 3p transition while in marcasite it is formed by Fe 3d-Fe 3d transition. The larger band gap of marcasite suggests that the presence of marcasite could not deteriorate the photovoltaic performance of pyrite. The subsequent calculations on the optical properties confirmed a very similar optical absorption performance of marcasite to pyrite, even finding a redshift of the optical absorption edge of marcasite compared to pyrite in the low energy region and a wider absorption range in the high energy region. These results were associated with the Fe octahedron differences in the crystals, which resulted in a different d orbital splitting scheme proposed in our study.
    關聯: Computational Materials Science 150, p.346-352
    DOI: 10.1016/j.commatsci.2018.04.009
    显示于类别:[物理學系暨研究所] 期刊論文

    文件中的档案:

    档案 描述 大小格式浏览次数
    index.html0KbHTML144检视/开启

    在機構典藏中所有的数据项都受到原著作权保护.

    TAIR相关文章

    DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library & TKU Library IR teams. Copyright ©   - 回馈