Quantum capacitance and thermoelectric properties of MoS2 monolayer influenced by (Si, P-Cl and Se) doping and (Au and Ag) decorating: A first-principles study

Abstract

In this paper, we investigated the electronic thermoelectric properties, and quantum capacitance of MoS₂ sheet, decorated and doped with atoms such as Au, Ag, Se, Si, P, and Cl by density functional theory (DFT) method. Also the impacts of two different concentrations of Se and Si doping are discussed on these properties. It is estimated that the substitutional doping of one sulfur atom using Si atoms with 2.2% concentration and also Au and Ag decorating atoms results in an improvement of the quantum capacitance of the MoS₂ monolayer at Fermi energy with values of 46.0 μF/cm², 30.9 μF/cm² and 36.0 μF/cm², respectively. Also high adsorption energy of the Au and Ag atoms reflects that both of them are easily able to decorate and adsorb on the ideal MoS₂ surface. Finally, it is found that power factor of the MoS₂ monolayer is generally reduced due to the dopant atoms and decorating atoms. This study could potentially open new horizons in the design of electronic devices including supercapacitors and thermoelectric devices based on two-dimensional materials.