Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction

	Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction
	Sun, Yajing 1; Wang, Dong 1; Shuai, Zhigang 1,2,3
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.