Journal
APPLIED SURFACE SCIENCE
Volume 436, Issue -, Pages 919-926Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2017.12.093
Keywords
Two-dimensional materials; Lateral heterostructures; Indirect to direct transition; ZrS2 and HfS2; First-principles calculations
Categories
Funding
- National Natural Science Foundation of China [11704134]
- National Key Research and Development Program of China [2017YFB0701700]
- Fundamental Research Funds for the Central Universities of China [HUST: 2016YXMS212]
- Hubei Chu-Tian Young Scholar program
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The successful fabrication of two-dimensional lateral heterostructures (LHS's) has opened up unprecedented opportunities in material science and device physics. It is therefore highly desirable to search for more suitable materials to create such heterostructures for next-generation devices. Here, we investigate a novel lateral heterostructure composed of monolayer ZrS2 and HfS2 based on density functional theory. The phonon dispersion and ab initio molecular dynamics analysis indicate its good kinetic and thermodynamic stability. Remarkably, we find that these lateral heterostructures exhibit an indirect to direct bandgap transition, in contrast to the intrinsic indirect bandgap nature of ZrS2 and HfS2. The type-II alignment and chemical bonding across the interline have also been revealed. The tensile strain is proved to be an efficient way to modulate the band structure. Finally, we further discuss other three stable lateral heterostructures: (ZrSe2)(2)(HfSe2)(2) LHS, (ZrS2)(2)(ZrSe2)(2) LHS and (HfS2)(2)(HfSe2)(2) LHS. Generally, the lateral heterostructures of monolayer ZrS2 and HfS2 are of excellent electrical properties, and may find potential applications for future electronic devices. (C) 2017 Elsevier B.V. All rights reserved.
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