Two-dimensional CaFCl: ultra-wide bandgap, strong interlayer quantum confinement, and n-type doping

Physical Chemistry Chemical Physics : PCCP
Xiao-Juan YeChun-Sheng Liu

Abstract

Two-dimensional (2D) ultra-wide bandgap (UWBG) semiconductors have attracted tremendous attention because of their unique electronic properties and promising applications. Using first-principles calculations, monolayer (bilayer) CaFCl has a cleavage energy of 0.93 J m-2 (0.72 J m-2), suggesting that the exfoliation of monolayer and few-layer materials from the bulk phase could be feasible. The CaFCl monolayer is an UWBG semiconductor with a direct bandgap of 6.62 eV. In addition to the dynamic and thermodynamic stability, it can remain thermally stable at 2200 K, suitable for operation in high-temperature environments. The bandgap of monolayer CaFCl can be tuned by external strain and layer thickness. The decrease of the layer thickness leads to not only a bandgap increase but also an indirect-to-direct bandgap transition, suggesting a strong interlayer quantum confinement effect. Under biaxial strain, the direct bandgap can also be turned into an indirect one. The adsorption of a tetrathiafulvalene (TTF) molecule introduces deep donor states in the gap of CaFCl. Under an external electric field with direction from CaFCl to TTF, the TTF-derived donor states move closer to the conduction band edge of CaFCl and then the adsorptio...Continue Reading

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Methods Mentioned

BETA
mechanical cleavage

Software Mentioned

Cambridge Sequential Total Energy Package ( CASTEP )

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