Electronic and interfacial properties of 2D mxene/blue phosphorene heterostructures: impact of external strain for thermoelectric applications

Abstract

Building two-dimensional (2D) van der Waals (vdW) heterostructures and enhancing their properties through strain engineering unlocks new applications for their constituent materials. In this study, we present a comprehensive first-principles investigation of oxygen-functionalized MXene-based heterostructures (M$_2$CO$_2$ (M=Sc,Zr,Hf)/blue phosphorene), emphasizing their structural, electronic, and thermoelectric properties under the application of various types of strain. Our results indicate a reduction in band gap under strain and metallic transition for in-plane strain (uni- and bi-axial strain). Transition from type-I to type-II could be obtained for Hf$_2$CO$_2$/blueP and Zr$_2$CO$_2$/blueP heterostructure by applying strain, providing a method for their potential application in photocatalytic devices that require type-II band alignment for photogenerated charge separation. We observe a positive correlation between strain and thermoelectric efficiency under most conditions, with a significant enhancement in thermoelectric power factor (PF) and electronic figure of merit (ZTe) achievable in all heterostructures through strain engineering. Among the three heterostructures, Sc$_2$CO$_2$/blueP showed the maximum PF (ZTe) of $11.2 \times 10^{11}$ W/mK$^2$s (43.2) for 2% normal compressive (4% biaxial compressive) strain. These findings suggest that MX-ene/blueP heterostructures hold significant promise for applications in optoelectronics and high-temperature thermoelectric devices.