First principles study the influence of copper-vacancy on electronic, mechanical and thermal properties of CuGaTe2
The influence of vacancy on electronic, mechanical and thermal properties of CuGaTe2 are investigated by first-principle calculations. The calculated formation energies are found to be lowest for vacancy at Cu site. The electronic properties display the energy gap, effective mass and density of stat...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2019-12-01
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| Series: | Results in Physics |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379719325148 |
| _version_ | 1818506807717396480 |
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| author | Li Xue Yiming Ren Zhenglong Hu Yonghong Hu Lin Yi |
| author_facet | Li Xue Yiming Ren Zhenglong Hu Yonghong Hu Lin Yi |
| author_sort | Li Xue |
| collection | DOAJ |
| description | The influence of vacancy on electronic, mechanical and thermal properties of CuGaTe2 are investigated by first-principle calculations. The calculated formation energies are found to be lowest for vacancy at Cu site. The electronic properties display the energy gap, effective mass and density of states for CuGaTe2 with Cu vacancy at the Fermi energy level are increased. The results of elastic constants show that CuGaTe2 with Cu vacancy is mechanical stability. Based on the calculated elastic constants, the bulk modulus, shear modulus, sound velocities, Grünesian parameter and Debye temperature are estimated. By combining these calculated results and few well established models, low thermal conductivity is predicted. The analytical calculations reveal the reduction of Cu can effectively reduce the thermal conductivity, which may be the one way to enhance the thermoelectric properties of CuGaTe2. Keywords: Copper-vacancy, Electronic properties, Elastic constants, Thermal conductivity, First-principles calculations |
| first_indexed | 2024-12-10T22:09:38Z |
| format | Article |
| id | doaj.art-7e234df8182f4c68977c080fe5f74670 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-12-10T22:09:38Z |
| publishDate | 2019-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-7e234df8182f4c68977c080fe5f746702022-12-22T01:31:38ZengElsevierResults in Physics2211-37972019-12-0115First principles study the influence of copper-vacancy on electronic, mechanical and thermal properties of CuGaTe2Li Xue0Yiming Ren1Zhenglong Hu2Yonghong Hu3Lin Yi4School of Electronic and Information Engineering, Hubei University of Science and Technology, Xianning 437100, China; Corresponding author.School of Electronic and Information Engineering, Hubei University of Science and Technology, Xianning 437100, ChinaSchool of Electronic and Information Engineering, Hubei University of Science and Technology, Xianning 437100, ChinaSchool of Electronic and Information Engineering, Hubei University of Science and Technology, Xianning 437100, ChinaDepartment of Physics, Huazhong University of Science and Technology, Wuhan 430074, ChinaThe influence of vacancy on electronic, mechanical and thermal properties of CuGaTe2 are investigated by first-principle calculations. The calculated formation energies are found to be lowest for vacancy at Cu site. The electronic properties display the energy gap, effective mass and density of states for CuGaTe2 with Cu vacancy at the Fermi energy level are increased. The results of elastic constants show that CuGaTe2 with Cu vacancy is mechanical stability. Based on the calculated elastic constants, the bulk modulus, shear modulus, sound velocities, Grünesian parameter and Debye temperature are estimated. By combining these calculated results and few well established models, low thermal conductivity is predicted. The analytical calculations reveal the reduction of Cu can effectively reduce the thermal conductivity, which may be the one way to enhance the thermoelectric properties of CuGaTe2. Keywords: Copper-vacancy, Electronic properties, Elastic constants, Thermal conductivity, First-principles calculationshttp://www.sciencedirect.com/science/article/pii/S2211379719325148 |
| spellingShingle | Li Xue Yiming Ren Zhenglong Hu Yonghong Hu Lin Yi First principles study the influence of copper-vacancy on electronic, mechanical and thermal properties of CuGaTe2 Results in Physics |
| title | First principles study the influence of copper-vacancy on electronic, mechanical and thermal properties of CuGaTe2 |
| title_full | First principles study the influence of copper-vacancy on electronic, mechanical and thermal properties of CuGaTe2 |
| title_fullStr | First principles study the influence of copper-vacancy on electronic, mechanical and thermal properties of CuGaTe2 |
| title_full_unstemmed | First principles study the influence of copper-vacancy on electronic, mechanical and thermal properties of CuGaTe2 |
| title_short | First principles study the influence of copper-vacancy on electronic, mechanical and thermal properties of CuGaTe2 |
| title_sort | first principles study the influence of copper vacancy on electronic mechanical and thermal properties of cugate2 |
| url | http://www.sciencedirect.com/science/article/pii/S2211379719325148 |
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