Volume 137, Number 2, January 2022
|Number of page(s)||6|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||20 April 2022|
Strain-dependent doping behavior of WSe2 monolayer: A first-principle calculation
1 Department of Electronics and Tele-Communication Engineering, Jadavpur University - Kolkata 700032, India
Received: 27 November 2021
Accepted: 19 January 2022
Control and enhancement of doping concentration in two-dimensional (2D) semiconductors is a critical issue. Here, we investigate the strain-dependent behavior of dopant formation energy (Eform) for transition-metal–doped WSe2 monolayer using density functional theory (DFT) calculations. We found that Eform tends to reduce under tensile and compressive strain for rhenium (Re) and vanadium (V) dopants, where the change in volume due to substitution is negligible. However, Eform is energetically more favorable under tensile strain for niobium (Nb) and tantalum (Ta) dopants, where is significantly larger. This suggests strain engineering can be used to enhance the doping concentration in 2D semiconductors.
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