The effect of growth conditions,point defects and hydrogen on the electronic structure and properties of p-type (Al,N) codoped ZnO: A first principles study |
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| Affiliation: | 1. Department of Physics, University of Boumerdes, Boumerdes 35000, Algeria;2. Department of Physics, University of Constantine 1, Constantine 25000, Algeria;3. Department of Physics, Larbi Ben M’Hidi University, University of Oum El Bouaghi, Oum El Bouaghi 04000, Algeria;1. Voronezh State University, Universitetskaya pl., 1, 394006 Voronezh, Russia;2. Ioffe Physical and Technical Institute, Polytekhnicheskaya, 26, 194021 St-Petersburg, Russia;1. Facultad de Química, Materiales, Universidad Autónoma de Querétaro, Querétaro 76010, México;2. Departamento de Física, CINVESTAV-IPN, Apdo. Postal 14-740, México D.F. 07360, México;3. Departamento de Ingeniería Eléctrica, Sección de Estado Sólido, CINVESTAV-IPN, Apdo. Postal 14-740, México D.F. 07360, México;4. Escuela Superior de Física y Matemáticas del IPN, México D.F. 07738, México;1. Physics Department, Faculty of Science, Ain Shams University, Abbasia, Cairo, Egypt;2. Physics Department, Faculty of Education, Ain Shams University, Heliopolis, Cairo, Egypt;1. Department of Engineering and Computer Science, York College of Pennsylvania, York, PA 17403, United States;2. Department of Materials Science and Engineering, University of Delaware, Newark, DE 19716, United States;3. Centre for Micro and Nano Devices, Department of Physics, COMSATS Institute of Information Technology, Park Road, Islamabad 44000, Pakistan;4. Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box. 80203, Jeddah 21589, Saudi Arabia;5. Center of Excellence for Research in Engineering Materials (CEREM), Advanced Manufacturing Institute, King Saud University, P.O. Box 800, Riyadh 11421, Saudi Arabia;6. Department of Physics and Astronomy and Department of Material Science and Engineering, University of Delaware, Newark, DE 19716, United States;1. Department of Physics, Faculty of Sciences, Gazi University, Ankara, Turkey;2. Department of Opticianry, Vocational school of Medical Sciences, Turgut Özal University, Ankara, Turkey;3. Department of Chemistry, Chemistry Education Department, Gazi University, Ankara, Turkey |
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| Abstract: | The effects of point defects, hydrogen, and growth conditions on the electronic structure and properties of the (Al,N) codoped p-type ZnO have been investigated using the first principles method. The obtained results showed that the AlZn–NO–VZn complex is a shallow acceptor that can play an important role in achieving the p-type conductivity in the (Al,N) codoped ZnO films. Our results showed also that the electrical conductivity type in the (Al,N) codoped ZnO films strongly depends on the donor/acceptor concentrations ratio. The codoped ZnO films prepared under both Zn-rich and O-rich growth conditions with a donors/acceptors ratio of 1:2 have a p-type conductivity, while those prepared with a ratio of 1:1 cannot be p-type unless if they are prepared under O-rich conditions. The achieved p-type quality depends also on the used nitrogen doping source. To prepare p-type ZnO film of high quality using the (Al,N) codoping method, the use of NO or NO2 is recommended. The presence of donor defects such as oxygen vacancies and hydrogen will significantly affect the electronic properties of the (Al,N) codoped ZnO films, and if the concentration of these defects in the sample is high enough, the material can be easily converted to n-type. |
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| Keywords: | ZnO Hydrogen First-principles p-Type Vacancy |
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