First-principles investigation of structural,electronic andoptical properties of IVA group spinel nitrides |
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Authors: | Hao Wang Ying Chen Yasunori Kaneta Shuichi Iwata |
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Affiliation: | (1) Department of Human and Engineering Environmental Studies, Graduate School of Frontier Science, The University of Tokyo, Kashiwanoha 5-1-5, Kashiwa, Chiba 277-8563, Japan;(2) Department of Quantum Engineering and Systems Sciences, School of Engineering, The University of Tokyo, Hongo 7-3-1 Bunkyo-ku, Tokyo 113-8656, Japan |
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Abstract: | The Si3N4 and Ge3N4 are important structural ceramics with many applications because of their attractive high temperature and oxidation resistant properties. The high-pressure and high-temperature spinel phases of these two materials were noticed to have wide, direct electronic band gaps. Other single and double spinel nitrides formed from IVA and IVB group elements have also attracted much attention. Present research focuses on selecting a special substance with promising optical properties and stability besides the attractive electronic properties. The formation energies of spinel nitrides are calculated and stabilities of a group of spinel nitrides are discussed, the structural and electronic properties of them are investigated in detail. By random phase approximation (RPA), the optical properties of spinel nitrides are researched. We obtain that γ-SiGe2N4 has some promising properties with potential technological applications from various aspects. The band transitions which contribute most to the peak of ε2 have been identified. An assumption is proposed to raise the peak of ε2. |
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Keywords: | 71.20.Nr Semiconductor compounds 71.15.Mb Density functional theory, local density approximation, gradient and other corrections |
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