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Pressure effect on the structural and electronic properties of CuInS2
Affiliation:1. Dep. of Physics, University of Agriculture, Abeokuta, Nigeria;2. Dep. of Physical Sciences, Bells University of Technology, Ota, Nigeria;1. Institute of Physics – Center for Science and Education, Silesian University of Technology, Krzywoustego 2, 44-100 Gliwice, Poland;2. Department of Materials Science, Silesian University of Technology, Krasińskiego 8, 40-019 Katowice, Poland;1. Programa de Pós-graduação em Física, Universidade Federal do Rio Grande do Sul, Porto Alegre, RS, Brazil;2. Instituto de Geociências, Universidade Federal do Rio Grande do Sul, Porto Alegre, RS, Brazil;3. Instituto de Física, Universidade Federal do Rio Grande do Sul, Porto Alegre, RS, Brazil;1. Department of Physics, TBML College, Poraiyar 609 307, Tamilnadu, India;2. Department of Physics, AVVM Sri Pushpam College, Poondi 613 503, Tamilnadu, India;1. Department of Physics, Bharathiyar College of Engineering & Technology, Karaikal 609 609, Puducherry, India;2. Department of Physics, TBML College, Poraiyar 609 307, Tamilnadu, India;3. Department of Physics, AVVM Sri Pushpam College, Poondi 613 503, Tamilnadu, India
Abstract:The pressure dependence of the bond length and energy gap in chalcopyrite CuInS2 between 0 and 40 GPa has been investigated using pseudopotentials plane-wave method within the generalized gradient approximation for the exchange-correlation potential. We found that the bond length decreases as the pressure increases. Also, the energy gap of CuInS2 expands as the pressure increases with a rate of 10.693 meV/GPa. The linear pressure coefficient calculated is approximately half the reported experimental value of 23 meV/GPA. Our calculated bulk modulus of 68.7 GPa is in good agreement with the available experimental and theoretical values. The present calculations show that the d-electrons of Cu ions are one of the important factors that dominate the contributions to the I-VI bonds and the energy gap in CuInS2.
Keywords:Semiconductors  Electronic structure  Ab-initio calculations  Band-structure
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