Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction | |
Sun, Yajing1; Wang, Dong1; Shuai, Zhigang1,2,3 | |
刊名 | JOURNAL OF PHYSICAL CHEMISTRY C |
2016-09-29 | |
卷号 | 120期号:38页码:21866-21870 |
英文摘要 | Layered transition metal dichalcogenides (TMDs) have been found to exhibit the indirect-to-direct band gap transition when exfoliated from bulk to a single monolayer. Through first-principles calculations, we predict that such a transition can happen at bilayer for 2H-WSe2 and at tetralayer for 2H-WTe2. We find that the transition can be ascribed to the competition between spin-orbit coupling and interlayer coupling interactions, the former leading to appreciable splittings at the K point and the latter to splittings at the Gamma point of the valence band. It is shown that stronger spin-orbit coupling tends to favor transition at a larger number of layers. These results provide insights into the valley degeneracy of the band edges and the valley-dependent optical transitions in few-layer TMDs for quantum control in valley-electronics. |
收录类别 | SCI |
语种 | 英语 |
内容类型 | 期刊论文 |
源URL | [http://ir.iccas.ac.cn/handle/121111/35634] |
专题 | 化学研究所_有机固体实验室 |
作者单位 | 1.Tsinghua Univ, Dept Chem, MOE Key Lab Organ OptoElect & Mol Engn, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Key Lab Organ Solids, Beijing 100190, Peoples R China 3.Xiamen Univ, Collaborat Innovat Ctr Chem Energy Mat, Xiamen 351005, Peoples R China |
推荐引用方式 GB/T 7714 | Sun, Yajing,Wang, Dong,Shuai, Zhigang. Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016,120(38):21866-21870. |
APA | Sun, Yajing,Wang, Dong,&Shuai, Zhigang.(2016).Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction.JOURNAL OF PHYSICAL CHEMISTRY C,120(38),21866-21870. |
MLA | Sun, Yajing,et al."Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction".JOURNAL OF PHYSICAL CHEMISTRY C 120.38(2016):21866-21870. |
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