First principle study of the influence of vacancy defects on optical properties of GaN |
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Authors: | Yujie Du Benkang Chang Honggang Wang Junju Zhang and Meishan Wang |
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Institution: | 1 Institute of Electronic Engineering and Opto-Electric Technology,Nanjing University of Science and Technology,Nanjing 210094,China 2Department of Physics,Institute of Bingzhou,Bingzhou 256603,China 3 Institute of Physics,Ludong University,Yantai 264025,China |
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Abstract: | We employ plane-wave with ultrasoft pseudopotential method to calculate and compare the total density of states and partial density of states of bulk-phase GaN,Ga0.9375 N,and GaN0.9375 systems based on the first-principle density-functional theory(DFT).For Ga and N vacancies,the electronic structures of their neighbor and next-neighbor atoms change partially.The Ga0.9375 N system has n-type semiconductor conductive properties,whereas the GaN0.9375 system has p-type semiconductor conductive properties.By studying the optical properties,the influence of Ga and N vacancy defects on the optical properties of GaN has been shown as mainly in the low-energy area and very weak in high-energy area.The dielectric peak influenced by vacancy defects expands to the visible light area,which greatly increases the electronic transition in visible light area. |
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