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Abstract
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| Tetrahedrite is among the most common sulfosalts of copper. Its widely accepted formula is Cu12Sb4S13. Studies of pure synthetic, unsubstituted copper tetrahedrite are plagued with difficulties of nonstoichiometry and electron deficiency in its structure. Some tetrahedrite sulfosalts act as semiconductors, while others are metallic compounds, depending on the number of valence electrons and the stoichiometry. We present a first-principles study of the structural, electronic, and optoelectronic properties. In addition to the electron-deficient Cu12Sb4S13 metallic phase, we have analyzed the electronic and optical properties of three Cu-, Sb-, and S-rich compositions with semiconducting properties. The absorption coefficients show that all tetrahedrites have high absorption coefficients because the S, Cu, and Sb states make a larger contribution to the VB- and CB-edge states. | |
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International
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Si |
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JCR
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Title
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Journal of Physical Chemistry C |
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ISBN
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1932-7447 |
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Impact factor JCR
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4,835 |
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Impact info
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Volume
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118 |
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Journal number
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28 |
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From page
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15122 |
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To page
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15127 |
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Month
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SIN MES |
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Ranking
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