Strain-controlled fundamental gap and structure of bulk black phosphorus

Abstract

We study theoretically the structural and electronic response of layered bulk black phosphorus to in-layer strain. Ab initio density functional theory (DFT) calculations reveal that the strain energy and interlayer spacing display a strong anisotropy with respect to the uniaxial strain direction. To correctly describe the dependence of the fundamental band gap on strain, we used the computationally more involved GW quasiparticle approach that is free of parameters and superior to DFT studies, which are known to underestimate gap energies. We find that the band gap depends sensitively on the in-layer strain and even vanishes at compressive strain values exceeding about 2%, thus suggesting a possible application of black P in strain-controlled infrared devices.

Phys. Rev. B (2016)

References in corpus (7)

• Effective Passivation of Exfoliated Black Phosphorus Transistors against Ambient Degradation
• Strain-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
• Semiconducting layered blue phosphorus: A computational study
• Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene
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• Control of superconducting pairing symmetries in monolayer black phosphorus