Difference in Electronic Structure between Diamond and Graphite
2012 ◽
Vol 229-231
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pp. 74-77
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Keyword(s):
Band Gap
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The structural and electronic properties of diamond and graphite were investigated by the first-principles total-energy pseudopotential method based on density functional theory. The band structure, DOS and PDOS were calculated. Results showed that diamond had a wide band gap, and its direct transition energy is 6.0 eV. But graphite’s band gap is about zero, meaning without transition energy. That explains the reasons of diamond acting as an insulator but graphite acting as a conductor. DOS and PDOS analysis results indicate both diamond and graphite are sp hybridization and p states contribute mostly to the bonding of crystal. While their covalent bonds style are different.
2006 ◽
Vol 527-529
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pp. 1583-1586
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A DFT study of pressure-induced phase transitions, structural and electronic properties of Cu2ZnSnS4
2016 ◽
Vol 30
(16)
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pp. 1650176
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2004 ◽
Vol 13
(4-8)
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pp. 1158-1165
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2016 ◽
Vol 4
(29)
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pp. 11498-11506
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