Electronic properties of chalcopyrite CuAlX2(X=S,Se,Te) compounds |
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| Authors: | Ali Hussain Reshak S Auluck |
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| Institution: | 1. Institute of Physical Biology, South Bohemia University, Nove Hrady 37333, Czech Republic;2. Institute of System Biology and Ecology, Academy of Sciences, Nove Hrady 37333, Czech Republic;3. Physics Department, Indian Institute of Technology, Kanpur (UP) 208016, India;1. Key Laboratory of Polar Materials and Devices, Ministry of Education, Department of Electronic Engineering, East China Normal University, Shanghai 200241, China;2. Laboratory for Microstructures, Shanghai University, 99 Shangda Rd, Shanghai 200444, China;1. Department of Physics, Banasthali Vidyapith, Rajasthan 304022, India;2. Department of Physics, Panjab University, Chandigarh 160014, India;3. Department of Physics, Post Graduate Government College, Chandigarh 160011, India;4. Department of Physics, University of Rajasthan, Rajasthan 302004, India;1. College of Physics and Information Engineering, Henan Normal University, Xinxiang, Henan 453007, China;2. College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu, Sichuan 610068, China;1. Advanced Materials and Nanotechnology Research Laboratory, Faculty of Materials Science and Engineering, K. N. Toosi University of Technology, Tehran, Iran;2. Non-metallic Materials Research Department, Niroo Research Institute (NRI), Tehran, Iran;1. Department of Materials Science, Sichuan University, Chengdu 610064, People’s Republic of China;2. Institute of Solid State Physics & School of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610066, People’s Republic of China |
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| Abstract: | We present results of the band structure and density of states for the chalcopyrite compounds CuAlX2 (X=S,Se,Te) using the state-of-the-art full potential linear augmented plane wave (FP-LAPW) method. Our calculations show that these compounds are direct band gap semiconductors. The energy gap decreases when S is replaced by Se and Se replaced by Te in agreement with the experimental data. The values of our calculated energy gaps are closer to the experimental data than the previous calculations. The electronic structure of the upper valence band is dominated by the Cu-d and X-p interactions. The existence of Cu-d states in the upper valence band has significant effect on the optical band gap. |
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