Abstract
Compared with their bulk counterparts, 2D materials can sustain much higher elastic strain at which optical quantities such as bandgaps and absorption spectra governing optoelectronic device performance can be modified with relative ease. Using first-principles density functional theory and quasiparticle GW calculations, we demonstrate how uniaxial tensile strain can be utilized to optimize the electronic and optical properties of transition metal dichalcogenide lateral (in-plane) heterostructures such as MoX2/WX2 (X = S, Se, Te). We find that these lateral-type heterostructures may facilitate efficient electron–hole separation for light detection/harvesting and preserve their type II characteristic up to 12% of uniaxial strain. Based on the strain-dependent bandgap and band offset, we show that uniaxial tensile strain can significantly increase the power conversion efficiency of these lateral heterostructures. Our results suggest that these strain-engineered lateral heterostructures are promising for optimizing optoelectronic device performance by selectively tuning the energetics of the bandgap.
Original language | English |
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Article number | 021016 |
Journal | 2D Materials |
Volume | 4 |
Issue number | 2 |
DOIs | |
State | Published - Jun 2017 |
Funding
We acknowledge valuable discussions with Drs Liangbo Liang and Bing Huang. This work was conducted at the Center for Nanophase Materials Sciences, a U.S. Department of Energy (DOE) Office of Science user facility. JL acknowledges support from ORNL Laboratory Directed Research and Development. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the U.S. DOE Office of Science under Contract DE-AC02-05CH11231.
Funders | Funder number |
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U.S. Department of Energy | |
Office of Science | DE-AC02-05CH11231 |
Laboratory Directed Research and Development |
Keywords
- 2D materials
- Lateral heterostructure
- Optoelectronic properties
- Strain engineering
- Transition metal dichalcogenides