期刊
PHYSICA B-CONDENSED MATTER
卷 572, 期 -, 页码 168-174出版社
ELSEVIER
DOI: 10.1016/j.physb.2019.05.020
关键词
C-doped pyrite; Density functional theory; Electronic structures; Optical properties
资金
- National Natural Science Foundation of China of China [51722405, 51764002, 51574092]
- Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
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.
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