First-principles calculations reveal the n-type doping difficulties of group IIIA elements in zinc blende ZnS |
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| Authors: | P. Li Sh.H. Deng |
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| Affiliation: | 1. Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230601, China;2. School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191, China;1. Department of Surgery, College of Medicine, University of Florida Health Science Center, P.O. Box 100286, Gainesville, FL 32610, USA;2. Department of Medicine, College of Medicine, University of Florida Health Science Center, Gainesville, FL 32610, USA;3. Department of Biostatistics & Children''s Oncology Group, College of Public Health and Health Professions, University of Florida Health Science Center, Gainesville, FL 32610, USA;4. Department of Pathology, College of Medicine, University of Florida Health Science Center, Gainesville, FL 32610, USA;5. North Florida/South Georgia Veterans Health System, Department of Surgery, University of Florida College of Medicine, Gainesville, FL 32610, USA;1. Institute of Physics, Faculty of Science, P. J. Safarik University, Park Angelinum 9, 041 54 Ko?ice, Slovakia;2. B.Verkin Institute for Low Temperature Physics and Engineering of NASU, Nauky 47, Kharkiv 61103, Ukraine;3. Department of Materials and Ceramic Engineering/CICECO, University of Aveiro, Aveiro 3810-193, Portugal;4. V. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv 61000, Ukraine;5. Scientific-Practical Materials Research Centre of NASB, P. Brovka 19, Minsk 220072, Belarus;6. Institute of Chemistry, Vilnius University, Naugarduko 24, Vilnius LT-03225, Lithuania;1. Department of Computer Science, Wuhan University of Technology, Wuhan 430063, PR China;2. State Key Laboratory of Software Development Environment, Beihang University, Beijing 100191, China;1. Department of Electronics, Nehru Arts and Science College, Coimbatore 105, Tamilnadu, India;2. Department of Electronics, Erode Arts and Science College, Erode 009, Tamilnadu, India |
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| Abstract: | At present, the n-type doping behavior of ZnS is still under debate. Some groups have reported that it is difficult to obtain low-resistivity n-type ZnS, while others think it is easy. Our first-principles calculations on the n-type doping of group IIIA elements strongly support the former viewpoint. We find that, although AlS?i, GaS?i, and InS?i are shallow donors, their formation energy is very high at the conduction band minimum (CBM). Thus they can not contribute to the n-type conductivity. Other impurities are all deep donors with high formation energy at the CBM, thus having no contributions either. We believe that our results can provide an understanding of the difficulties of n-type doping of ZnS. |
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