Effect of Pressure on VTe2/NbTe2 Heterostructure in Photonic Applications: A First-Principles Study

Abstract

Formation of transition metal dichalcogenides (TMDs) heterostructure has stimulated wide attraction in nanophotonics and flexible electronics by tuning their unique characteristics. The special physical features of these materials facilitate prominent potential to elevate their modulation performance significantly in nearly all photonic scheme including electro-optical, and thermo-optical modulation. First-principles density functional theory (DFT) calculations were used to validate the pressure induced stability, electrical structure and tunable characteristics of two dimensional VTe <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> /NbTe <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> heterostructure. The changes in their geometrical shape, band structure, magnetism, effective mass and mobility, total density of states and partial density of states, differential charge densities, and dynamic stability under numerous pressure were assessed. Our investigation imparts that phase transitions occurred under 9 GPa and 13 GPa. Total magnetization increased remarkably with increasing pressure applied on VTe <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> /NbTe <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> . Other properties like mobility, effective mass and differential charge densities faced gradual change with varying pressure. Pressure modulated VTe <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> /NbTe <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> retained the dynamic stability up to 12 GPa. The results of this work reveal numerous features tunability of pres-sure induced VTe <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> /NbTe <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> heterostructure, in order to improve performance in nanophotonic and nanoelectronic applications.