4.6 Article

Electronic structure of strain-tunable Janus WSSe-ZnO heterostructures from first-principles

期刊

RSC ADVANCES
卷 12, 期 48, 页码 31303-31316

出版社

ROYAL SOC CHEMISTRY
DOI: 10.1039/d2ra05533c

关键词

-

资金

  1. Liquid Sunlight Alliance through the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Fuels from Sunlight Hub [DE-SC0021266]
  2. Kavli Energy Nanosciences Institute at the University of California Berkeley through the Graduate Student Philomathia Fellowship
  3. Addis Ababa University [RD/LT-095/2019]
  4. American Physical Society's US Africa Initiative, APS Innovation Fund
  5. Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]

向作者/读者索取更多资源

This study investigates the structure and electronic properties of a vdW heterostructure consisting of Janus monolayer WSSe and monolayer ZnO. The effects of alignment, strain, orientation, and electric field on the dipole moments and band edge energies are examined. It is found that the out of plane dipole moment of the ZnO monolayer can be tuned by strain, allowing for a wide range of tuning of the heterostructure band edge energies. This study highlights the potential of strain-tunable 2D materials in controlling band offsets and alignment, with implications for clean energy applications.
The electronic structure of semiconducting 2D materials such as monolayer transition metal dichalcogenides (TMDs) are known to be tunable via environment and external fields, and van der Waals (vdW) heterostructures consisting of stacks of distinct types of 2D materials offer the possibility to further tune and optimize the electronic properties of 2D materials. In this work, we use density functional theory (DFT) calculations to calculate the structure and electronic properties of a vdW heterostructure of Janus monolayer WSSe with monolayer ZnO, both of which possess out of plane dipole moments. The effects of alignment, biaxial and uniaxial strain, orientation, and electric field on dipole moments and band edge energies of this heterostructure are calculated and examined. We find that the out of plane dipole moment of the ZnO monolayer is highly sensitive to strain, leading to the broad tunability of the heterostructure band edge energies over a range of experimentally-relevant strains. The use of strain-tunable 2D materials to control band offsets and alignment is a general strategy applicable to other vdW heterostructures, one that may be advantageous in the context of clean energy applications, including photocatalytic applications, and beyond.

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。

评论

主要评分

4.6
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据