Optoelectronic structure and related transport properties of BiCuSeO-based oxychalcogenides: First principle calculations |
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| Affiliation: | 1. New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic;2. College of Science, Physics Department, Alfaisal University, Riyadh 11533, Saudi Arabia;1. Shenzhen Key Laboratory of Thermoelectric Materials, Department of physics, South University of Science and Technology of China, Shenzhen 518055, China;2. State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, China;3. Ernst Ruska Centre for Microscopy and Spectroscopy with Electrons (ER-C), ForschungszentrumJülich GmbH, Jülich 52425, Germany;4. School of Materials Science and Engineering, Beihang University, Beijing 100191, China;1. School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing, 100083, China;2. Xinjiang Inspection Institute of Special Equipment, Urumqi, 830011, China;3. Department of Materials Science and Engineering, Institute of Space Technology, Islamabad, 44000, Pakistan;4. State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing, 100084, China;5. Department of Materials Science and Engineering, College of Engineering, Peking University, Beijing, 100871, China;6. Institute of Superconducting and Electronic Materials, Australian Institute of Innovative Materials, University of Wollongong, Squaires Way, North Wollongong, NSW, 2500, Australia;7. Center of Micro-Nano Functional Materials and Devices (CMD), School of Energy Science and Engineering, University of Electronic Science and Technology of China, Chengdu, 611731, China;1. Department of Physics, University of Seoul, Seoul 02504, South Korea;2. Department of Materials Science and Engineering, Seoul National University, Seoul 08826, South Korea;3. Department of Materials System Engineering, Pukyong National University, Busan 48547, South Korea;4. Department of Environmental Science and Engineering, Ewha Womans University, Seoul 03760, South Korea;1. The State Key Laboratory of Refractories and Metallurgy, Wuhan University of Science and Technology, Wuhan 430081, China;2. National-Provincial Joint Engineering Research Center of High Temperature Materials and Lining Technology, Wuhan University of Science and Technology, Wuhan 430081, China;3. Key Laboratory for Ferrous Metallurgy and Resources Utilization of Ministry of Education, Wuhan University of Science and Technology, Wuhan 430081, China;1. School of Materials Science and Engineering, Beihang University, Beijing 100191, China;2. Department of Physics, Southern University of Science and Technology, Shenzhen 518055, China |
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| Abstract: | Recent experiments have revealed that the p-type BiCuSeO-based oxychalcogenides compounds exhibit a high thermoelectric figures of merit due to their very low lattice thermal conductivities and moderate Seebeck coefficient in the medium temperature range. In the present work, we reported on the optoelectronic and thermoelectric properties using the full potential linear augmented plane wave method and modified Becke-Johnson potential with spin-orbit coupling. The properties show that the BiCuSeO-based oxychalcogenides exhibit a semiconductor behavior with band gap values of 0.51, 0.45 and 0.41 eV for BiCuSO, BiCuSeO, and BiCuTeO, respectively. Due to their prominent role for thermoelectric applications, we combined Boltzmann transport theory to DFT results to compute the transport properties, mainly electronic conductivity, thermal conductivity, Seebeck coefficient and power factor. The present results show the dominance of BiCuTeO for thermoelectric application compared to the BiCuSO and BiCuSeO. |
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| Keywords: | Chalcogenides Semiconductors Layered compounds Optical properties Electronic structure Thermoelectrics |
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