First-Principles Calculations of Pressure-Tunable Electronic Properties of Monolayer and Bilayer MoX2 (X = Te, Se)

Two dimensional layered transition metal dichalcogenides (TMDs) have stimulated wide attraction in nanoelectronics and optoelectronics by tuning their distinctive characteristics. First-principles density functional theory (DFT) calculations were utilized to validate the pressure-modulated electronic structure and tunable features of two dimensional monolayer and bilayer MoX
2
(X = Te, Se). The changes in their geometrical structure, electronic band structure, mobility, and Bader charge transfer under numerous pressure were assessed. Our investigation imparts that remarkable decrease in the band gap was noticed when we introduced pressure. For instance, the band gap of bilayer MoTe
2
reduced from 1.09 eV to 0.13 eV up to 5 GPa pressure applied. The shape of the valence and conduction band was changed and the notable change in mobility was observed. Other properties like ionization energy, work function, and electron affinity faced gradual change with varying pressure. The results of this work reveal numerous features tunability of pressure induced monolayer and bilayer MoX
2
(X = Te, Se) in order to enhance performance in optoelectronic and nanoelectronic applications.