First principles investigation of pressure related quantum transport in pure black phosphorus devices

TL;DR

This study uses first-principles calculations to explore how pressure affects quantum transport in monolayer black phosphorus devices, revealing their potential as flexible electronics and pressure sensors with different behaviors based on device orientation.

Contribution

It provides a detailed first-principles analysis of pressure-dependent transport properties in monolayer black phosphorus devices, highlighting their application potential as sensors and flexible electronics.

Findings

Zigzag MBP devices are pressure-stable and suitable for flexible electronics.

Armchair MBP devices exhibit negative pressure sensitivity, acting as negative pressure sensors.

Both device types show increased conductance under high pressure, useful for positive pressure sensing.

Abstract

We propose a first-principles calculation to investigate the pressure-related transport properties of two kinds of pure monolayer black phosphorus (MBP) devices. Numerical results show that semi-conducting MBP can withstand a considerable compression pressure until it is transformed to be a conductor. The pure MBP devices can work as flexible electronic devices, "negative" pressure sensors, and "positive" pressure sensors depending on the chirality of BP and the magnitude of vertical pressure. When pressure is relatively small, the conductance is robust against the stress for zigzag MBP devices, while shows pressure-sensitive properties for armchair MBP devices. The pressure-stable property of zigzag MBP devices implies a good application prospects as flexible electronic devices, however, the distinct negative increase of conductance versus pressure indicates that armchair MBP devices can work as "negative" pressure sensors. When pressure is relatively large, both armchair MBP devices and zigzag MBP devices show favorable properties of "positive" pressure sensors, whose conductivities rise promptly versus pressure. The longer the device, the more the pressure sensitivity. Band alignment analysis and empirical Wentzel$-$Kramers$-$Brillouin (WKB) approximations are also performed to testify the tunneling process of pure MBP devices from first principles calculation.