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• W2260766881 abstract "Atomic and electronic structures of monovacancy (V1), divacancy (V2) and ring hexavacancy (V6) in crystalline silicon are studied using first-principles calculations in periodic supercells. Our results show that the V6 defect is the most stable among V1, V2 and V6 defects, and the V2-RB structure is a little more stable than the V2-LP structure due to lower vacancy formation energy. Furthermore, it is found that both V1 and V2 undergo the Jahn–Teller (JT) distortion while V6 does not. As a result, V1 and V2 have deep levels in the gap which mainly come from the neighboring atoms to vacancy. V6 has tailing bands in the gap, and so has a more stable electronic structure than V1 and V2. In addition, the JT distortion also reflects in the band decomposed charge density and the difference charge density." @default.
• W2260766881 created "2016-06-24" @default.
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• W2260766881 date "2015-09-03" @default.
• W2260766881 modified "2023-10-16" @default.
• W2260766881 title "Vacancy induced Jahn–Teller distortion in silicon and its influence to the electronic structure" @default.
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• W2260766881 doi "https://doi.org/10.1142/s0217984915501365" @default.
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