First-principles calculation of atomic configurations of carbon and tin near the surface of a silicon thin film used for solar cells |
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| Affiliation: | 1. Department of Physics, Hitit University, 19030 Çorum, Turkey;2. Department of Physics, Middle East Technical University, 06800 Ankara, Turkey;3. Virtual International Scientific Research Centre, Baku State University, 1148 Baku, Azerbaijan;1. Laboratory of Materials Physics, Faculty of Sciences and Technologies, B.P 523, 23000 BeniMellal, Morocco;2. Laboratory LS3ME, Team Theoretical Chemistry and Molecular Modeling, University of Mohammed V Faculty of Sciences, Department of Chemistry, BP1014 Rabat, Morocco;3. Laboratory of Condensed Matters and Renewables Energies, Faculty of Sciences and Technologies, B.P 146, 20650 Mohammedia, Morocco;1. Laboratoire des Sciences des Matériaux, Faculté de chimie, USTHB, Bp 32 El-Alia, 16111 Bab-Ezzouar, Algeria;2. Laboratoire de Cristallographie et Sciences des Matériaux, CRISMAT, UMR 6508 CNRS, ENSICAEN 6 Boulevard du Maréchal Juin, 14050 Caen Cedex 4, France;1. School of Mechanical Engineering, Southeast University, Nanjing 211189, Jiangsu, China;2. State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, Hunan, China;3. Department of Physics, Southeast University, Nanjing 210096, Jiangsu, China;4. School of Materials Science and Engineering, Southeast University, Nanjing 211189, Jiangsu, China;5. Jiangsu Key Laboratory of Advanced Metallic Materials, Southeast University, Nanjing 211189, Jiangsu, China;1. Advanced Functional Materials & Optoelectronics Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia;2. Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia;3. Center for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore 54590, Pakistan;4. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor, Malaysia;5. Palestinian Ministry of Education and Higher Education, Nablus, Palestine;6. Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia;7. Institute of Physics, Faculty of Science, The Islamia University of Bahawalpur, Baghdad-ulJadid Campus, Bahawalpur 63100, Pakistan;8. Department of Physics, Division of Science and Technology, University of Education, College Road, Township, Lahore 54770, Pakistan |
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| Abstract: | To achieve higher engineering efficiency in solar cells, group-IV compound semiconductors, such as silicon (Si) or germanium (Ge), in the form of thin films containing carbon (C) and/or tin (Sn) atoms, are gaining attention as alternatives to poly-silicon crystals. Atomic configurations of C and Sn atoms near the (001) surface of a Si thin film were analyzed by first-principles calculation based on density functional theory (DFT). The results of the analysis are threefold. First, C and Sn atoms are most stable at the first atomic layer of the Si thin film, and the surface does not affect the stability of C or Sn atoms deeper than the fifth layer. Second, C and Sn atoms deeper than the fifth layer do not affect the stability of newly arrived C and Sn atoms at the surface during film growth. The effects of the (001) surface and interacting C and/or Sn atoms on the thermal-equilibrium concentrations of C and Sn in each layer of the Si thin film were evaluated in consideration of the degeneracy of the atomic configurations. Third, in the case of mono-doping, formation energy of C (Sn) at the (001) surface increases with increasing concentration of surface C (Sn). In the case of co-doping at C/Sn concentration ratio of 1:1, the formation energies of C and Sn decrease with increasing surface concentrations of C and Sn. It is concluded from these results that co-doping enhances the incorporation of C and Sn atoms in the Si thin film. |
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| Keywords: | First-principles calculation Atomic configuration Si thin film Formation energy C and Sn doping |
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