期刊
PHYSICAL REVIEW B
卷 91, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.91.195416
关键词
-
资金
- Office of Science of the U.S. Department of Energy [DE-AC02-06CH11357]
- Cambridge Home and EU Scholarship Scheme
- Winton Programme for the Physics of Sustainability
While monolayer forms of two-dimensional materials are well characterized both experimentally and theoretically, properties of bilayer heterostructures are not nearly so well known. We employ high-accuracy linear-scaling density functional theory calculations utilizing nonlocal van der Waals functionals to explore the possible constructions of the MoS2/MoSe2 interface. Utilizing large supercells, we vary rotation, translation, and separation of the layers without introducing unrealistic strain. The energy landscape shows very low variations under rotation, with no strongly preferred alignments. By unfolding the spectral function into the primitive cells, we show that the monolayers are more independent than in homo-bilayers and that the electronic band structure of each layer is tunable through rotation, thus influencing hole effective masses.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据