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题名: Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction
作者: Sun, Yajing1; Wang, Dong1; Shuai, Zhigang1, 2, 3
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2016-09-29
卷: 120, 期:38, 页:21866-21870
收录类别: SCI
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.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35634
Appears in Collections:有机固体实验室_期刊论文

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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
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