Structural, elastic, optoelectronic and optical properties of CuX (X= F, Cl, Br, I): A DFT study (original) (raw)
2014, JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS
Copper halides have been studied for several decades [1-3] but the importance of IB-VIIA semiconductors are still growing because of the potential applications occurring from the restricted excitons in micro-crystals made of these materials [4]. The copper halides crystallize in the zinc blend lattice (space group F-43m) and are tetrahedral coordinated semiconductors. Cu atom is located at position (0, 0, 0), while X (F, Cl, Br, I) atoms are located at (1/4, 1/4, 1/4) positions. The electronic configuration of zinc blend structure is derived from sp3-sp3 configuration while the valence bands of copper halides are due to sp3-sd3. As a result of the pd hybridization considerably changes physical properties of copper halides are considerably different compared with other members of ANB8-N series. B. Amrani et al [5] performed under pressure calculations on these materials and found that they transform from the zinc-blend (B3) to the rocksalt (B1) structure. Experimental studies [6-8] have revealed that CuCl, CuBr and CuI adopt the rocksalt structure at a pressure around in the region of 10 GPa, though the zinc blende-rocksalt transition occurs via several intermediate structures of lower symmetry. According to Amrani et al, the most interesting feature of the copper halides is the occurrence of a filled d10-shell.
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