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Title: Strain-engineered optoelectronic properties of 2D transition metal dichalcogenide lateral heterostructures

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 MoX 2/WX 2 (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.
Authors:
 [1] ;  [2] ;  [2] ;  [3]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences; Pusan National Univ., Busan (Korea, Republic of). Dept. of Physics
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences. Computer Science and Mathematics Division
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics and Astronomy
Publication Date:
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
2D Materials
Additional Journal Information:
Journal Volume: 4; Journal Issue: 2; Journal ID: ISSN 2053-1583
Publisher:
IOP Publishing
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC); USDOE Laboratory Directed Research and Development (LDRD) Program
Contributing Orgs:
Pusan National Univ., Busan (Korea, Republic of); Univ. of Tennessee, Knoxville, TN (United States)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 2D materials; optoelectronic properties; transition metal dichalcogenides; lateral heterostructure; strain engineering
OSTI Identifier:
1346620