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Abstract
The first-principles calculations based on Density Functional Theory are performed in order to investigate the effect of strain on the electronic structure and transport properties of the p-type GaS monolayer. Our calculations show that unstrained GaS monolayer is semiconducting in nature having an indirect energy band gap of 2.35 eV. The application of compressive or tensile strain modifies the electronic band structure and energy band gap which further modifies the electronic transport coefficients of GaS monolayers. The energy band gap of GaS monolayer increases (decreases) under the application of compressive (tensile) strain. The Seebeck coefficient of p-type GaS monolayer is increased by applying strain, giving rise to the increase in the power factor.
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