First-principles study on competing phases of silicene: Effect of substrate and strain
學年 102
學期 1
出版（發表）日期 2013-10-04
作品名稱 First-principles study on competing phases of silicene: Effect of substrate and strain
作品名稱（其他語言）
著者 Chi-Cheng Lee; Antoine Fleurence; Rainer Friedlein; Yukiko Yamada-Takamura; Taisuke Ozaki
單位
出版者
著錄名稱、卷期、頁數 Phys. Rev. B 88(16), p.165404
摘要 The stability and electronic structure of competing silicene phases under in-plane compressive stress, either free-standing or on the ZrB 2 (0001) surface, has been studied by first-principles calculations. A particular ( √ 3 × √ 3 )-reconstructed structural modification was found to be stable on the ZrB 2 (0001) surface under epitaxial conditions. In contrast to the planar and buckled forms of free-standing silicene, in this “planar-like” phase, all but one of the Si atoms per hexagon reside in a single plane. While without substrate, for a wide range of strain, this phase is energetically less favorable than the buckled one, it is calculated to represent the ground state on the ZrB 2 (0001) surface. The atomic positions are found to be determined by the interactions with the nearest-neighbor Zr atoms competing with Si-Si bonding interactions provided by the constraint of the honeycomb lattice.
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語言 en_US
ISSN
期刊性質 國外
收錄於 SCI
產學合作
通訊作者
審稿制度 是
國別 USA
公開徵稿
出版型式 ,電子版
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機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/117171 )