Semiconductor to metal transition in bilayer phosphorene under normal compressive strain

Abstract

Phosphorene, a two-dimensional (2D) analog of black phosphorous, has been a subject of immense interest recently, due to its high carrier mobilities and a tunable bandgap. So far, tunability has been predicted to be obtained with very high compressive/tensile in-plane strains, and vertical electric field, which are difficult to achieve experimentally. Here, we show using density functional theory based calculations the possibility of tuning electronic properties by applying normal compressive strain in bilayer phosphorene. A complete and fully reversible semiconductor to metal transition has been observed at $\sim 13.35\%$ strain, which can be easily realized experimentally. Furthermore, a direct to indirect bandgap transition has also been observed at $\sim 3\%$ strain, which is a signature of unique band-gap modulation pattern in this material. The absence of negative frequencies in phonon spectra as a function of strain demonstrates the structural integrity of the sheets at relatively higher strain range. The carrier mobilities and effective masses also do not change significantly as a function of strain, keeping the transport properties nearly unchanged. This inherent ease of tunability of electronic properties without affecting the excellent transport properties of phosphorene sheets is expected to pave way for further fundamental research leading to phosphorene-based multi-physics devices.

arXiv comment12 pages, 5 figures

References in corpus (13)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Rediscovering Black Phosphorus: A Unique Anisotropic 2D Material for Optoelectronics and Electronics
• Tunable Band Gap and Anisotropic Optical Response in Few-layer Black Phosphorus
• Strain-induced gap modification in black phosphorus
• Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene
• Plasma-assisted fabrication of monolayer phosphorene and its Raman characterization
• Tuning of the electronic and optical properties of single layer black phosphorus by strain
• Semiconductor-metal transition in semiconducting bilayer sheets of transition metal dichalcogenides
• Effect of strain on electronic and thermoelectric properties of few layers to bulk MoS${}_2$
• Strain-induced electronic phase transition and strong enhancement of thermopower of TiS2

Cited by in corpus (10)

• Tunable and high purity room-temperature single photon emission from atomic defects in hexagonal boron nitride
• Novel effects of strains in graphene and other two dimensional materials
• Anomalous doping effect in black phosphorene from first-principles calculations
• Quantum Hall effect and semiconductor to semimetal transition in biased black phosphorus
• Manipulation of type-I and type-II Dirac points in PdTe2 superconductor by external pressure
• Raman anomalies as signatures of pressure induced electronic topological and structural transitions in black phosphorus: Experiments and Theory
• Layer-dependent pressure effect on electronic structures of 2D black phosphorus
• Tuning electronic and optical properties of free-standing Sn2Bi monolayer stabilized by hydrogenation
• Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials
• Plasmon modes in monolayer and double-layer black phosphorus under applied uniaxial strain