Enhanced thermoelectric performance of phosphorene by strain-induced band convergence

Abstract

The newly emerging monolayer phosphorene was recently predicted to be a promising thermoelectric material. In this work, we propose to further enhance the thermoelectric performance of phosphorene by the strain-induced band convergence. The effect of the uniaxial strain on the thermoelectric properties of phosphorene was investigated by using the first-principles calculations combined with the semi-classical Boltzmann theory. When the zigzag-direction strain is applied, the Seebeck coefficient and electrical conductivity in zigzag direction can be greatly enhanced simultaneously at the critical strain of 5% where the band convergence is achieved. The largest ZT value of 1.65 at 300 K is then achieved conservatively estimated by using the bulk lattice thermal conductivity. When the armchair-direction strain of 8% is applied, the room-temperature ZT value can reach 2.12 in the armchair direction of phosphorene. Our results indicate that strain induced band convergence could be an effective method to enhance the thermoelectric performance of phosphorene.

References in corpus (11)

• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• BoltzTraP. A code for calculating band-structure dependent quantities
• 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-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
• Superior mechanical flexibility of phosphorene and few-layer 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

Cited by in corpus (42)

• Liquid exfoliation of solvent-stabilised black phosphorus: applications beyond electronics
• Black phosphorus: narrow gap, wide applications
• Strain engineering in semiconducting two-dimensional crystals
• Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles
• Phosphorene nanoribbon as a promising candidate for thermoelectric applications
• Strain-induced enhancement of thermoelectric performance in a ZrS2 monolayer
• Co-existence of size-dependent and size-independent thermal conductivities in single layer black phosphorus
• Ab initio study of electron-phonon interaction in phosphorene
• Thermoelectric power of bulk black-phosphorus
• Gate-Tuned Thermoelectric Power in Black Phosphorus
• Electron-doped phosphorene: A potential monolayer superconductor
• Group theory for structural analysis and lattice vibrations in phosphorene systems
• A First-Principles Study on the Adsorption of Small Molecules on Antimonene: Oxidation Tendency and Stability
• High thermoelectric performance can be achieved in black phosphorus
• Electronic Structure and the Properties of Phosphorene Systems
• An Analytic Study of Strain Engineering the Electronic Bandgap in Single-Layer Black Phosphorus
• Thermoelectric transport in monolayer phosphorene
• Thermoelectric Transport Coefficients in Mono-layer MoS2 and WSe2 Role of Substrate, Interface Phonons, Plasmon, and Dynamic Screening
• Electron optics in phosphorene pn junctions: Negative reflection and anti super-Klein tunneling
• Effect of the edge states on the conductance and thermopower in Zigzag Phosphorene Nanoribbons
• Enhanced Thermoelectric Properties of Dirac Semimetal Cd3As2
• Electronic structure and optic absorption of phosphorene under strain
• Mechanical Strain Effects on Black Phosphorus Nanoresonators
• First-Principles Mapping of the Electronic Properties of Two-Dimensional Materials for Strain-Tunable Nanoelectronics
• Optical Properties of Anisotropic Excitons in Phosphorene
• High thermoelectric performance of distorted Bismuth (110) layer
• Effects of temperature and strain rate on mechanical behaviors of Stone-Wales defective monolayer black phosphorene
• Optical third harmonic generation in black phosphorus
• Phosphorene pnp junctions as perfect electron waveguides
• Magnetothermoelectric transport properties in phosphorene
• Hydrostatic pressure control of the spin-orbit proximity effect, spin relaxation, and thermoelectricity in a phosphorene-WSe${}_2$ heterostructure
• Magnetoexcitons in phosphorene monolayers, bilayers, and van der Waals heterostructures
• Controlling electric and magnetic Purcell effects in phosphorene via strain engineering
• Highly anisotropic thermoelectric properties of carbon sulfide monolayers
• Thermoelectric properties of graphyne from first-principles calculations
• Anisotropic resonance energy transfer with strained phosphorene
• Thermodynamic stability and vibrational anharmonicity of black phosphorene-beyond quasi-harmonic analysis
• In-gap states and strain-tuned band convergence in layered structure trivalent iridate K0.75Na0.25IrO2
• Electric field tunable magnetoexcitons in Xenes-hBN-TMDC, Xenes-hBN-BP, and Xenes-hBN-TMTC heterostructures
• Impressive optoelectronic and thermoelectric properties of two-dimensional XI${}_2$ (X=Sn, Si): a first principle study
• Strain-controlled thermoelectric properties of phosphorene hetero-bilayers
• Wetting and Diffusion of Water on Pristine and Strained Phosphorene