Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 11, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4943969
Keywords
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Funding
- National Natural Science Foundation of China [91233120]
- National Basic Research Program of China [2011CB921901]
- CAS/SAFEA International Partnership Program for Creative Research Teams
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Using first-principles calculations, the structural and electronic properties of group-IV monochalcogenide monolayers are investigated. It is demonstrated that all the monolayers employed here possess moderate indirect bandgaps. In-plane elastic stiffness calculation demonstrates the structural anisotropy in these materials, further resulting in anisotropic response to in-plane strains in their electronic properties and anisotropic optical properties. The bandgaps of GeX and SnX monolayers can be linearly reduced by applied in-plane compressive strains and the semiconductor-to-metal transition can be realized under large compressive strains; while tensile strains exert less influence on the electronic properties in comparison to compressive strains. Some monolayers will experience indirect-to-direct bandgap transition when subjected to proper strains. A further insight into the variation of bandgaps of these monolayers can be obtained from the changing band edges. (C) 2016 AIP Publishing LLC.
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