Full potential calculations on the electron bandstructures of sphalerite, pyrite and chalcopyrite
Yazarlar (3)
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Applied Surface Science (Q2) | ||
| Makale Dili | – | Basım Tarihi | 02-2003 |
| Cilt / Sayı / Sayfa | 206 / 1 / 300–313 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S0169433202012849 | ||
| UAK Araştırma Alanları |
Dedektör Teknolojisi
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| Özet |
| The bulk electronic structures of Sphalerite, Pyrite and Chalcopyrite have been calculated within an ab initio, full potential, density functional approach. The exchange term was approximated with the Dirac exchange functional, the Vosko–Wilk–Nusair parameterization of the Cepler–Alder free electron gas was used for correlation and linear combinations of Gaussian type orbitals were used as basis functions. The Sphalerite (zinc blende) band gap was calculated to be direct with a width of 2.23eV. The Sphalerite valence band was 5.2eV wide and composed of a mixture of sulfur and zinc orbitals. The band below the valence band located around −6.2eV was mainly composed of Zn 3d orbitals. The S 3s orbitals gave rise to a band located around −12.3eV. Pyrite was calculated to be a semiconductor with an indirect band gap of 0.51eV, and a direct gap of 0.55eV. The valence band was 1.25eV wide and mainly … |
| Anahtar Kelimeler |
