Density functional theory study of the structure and properties of C-doped pyrite
Density functional theory study of the structure and properties of C-doped pyrite
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掺碳黄铁矿结构与性能的密度泛函理论研究
DOI：
10.1016/j.physb.2019.05.020
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发表时间：
2019-11-01
影响因子：
2.8
通讯作者：
Chen, Jianhua
中科院分区：
文献类型：
--
作者：
Qi, Xin;Zhang, Haijun;Chen, Jianhua
采用第一性原理密度泛函理论研究了碳掺杂黄铁矿的结构和性质。结果表明，间隙掺杂体系比替代掺杂体系更稳定。随着碳浓度的增加，间隙型掺碳黄铁矿的硬度降低，氧化性增强，导致浮选过程中抑制黄铁矿的难度增大。在间隙晶格位置掺杂C后，杂质态使禁带宽度减小，导致吸收边红移。C掺杂改善了黄铁矿电子在可见光区的光学跃迁特性。
The structure and properties of C-doped pyrite are investigated by first-principles density functional theory. The results show that interstitial doping system is more stable than substitutional doping system. With the increase of carbon concentration, the hardness of interstitial C-doped pyrite decreases and the oxidizability increases, leading to the difficulty of coal-pyrite depression in coal flotation. After C doped in an interstitial lattice site the impurity states reduce the band gap and lead to the red-shift of absorption edge. C-doping improves the optical transition characteristics of pyrite electrons in visible light region.