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Effects of structural distortion on electronic and optical properties of defect CdGa_2X_4 (X = S, Se, Te) Chalcopyrite Semiconductor | | Surabala Mishra
; Biplab Ganguli
; | | Date: |
3 Aug 2015 | | Abstract: | We observe significant effects of structural distortion on electronic and
optical properties of CdGa_2X_4 (X = S, Se, Te) defect chalcopyrite. The
calculation is carried out within Density functional theory based tight binding
linear muffin tin orbital (TB-LMTO) method. Structural parameters and band gap
of CdGa_2X_4 agree well with the available experimental values within LDA
limit. Change in band gap due to structural distortion is 3.63%, 4.0%, and 8.8%
respectively. We observe significant change in optical properties also due to
this effect. Effects on optical properties come mainly from optical matrix
elements. Our results of these response functions agree well with the available
experimental values. | | Source: | arXiv, 1508.0407 | | Services: | Forum | Review | PDF | Favorites | |
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