Phosphorene nanoribbon as a promising candidate for thermoelectric applications

Abstract

In this work, the electronic properties of phosphorene nanoribbons with different width and edge configurations are studied by using density functional theory. It is found that the armchair phosphorene nanoribbons are semiconducting while the zigzag nanoribbons are metallic. The band gaps of armchair nanoribbons decrease monotonically with increasing ribbon width. By passivating the edge phosphorus atoms with hydrogen, the zigzag series also become semiconducting, while the armchair series exhibit a larger band gap than their pristine counterpart. The electronic transport properties of these phosphorene nanoribbons are then investigated using Boltzmann theory and relaxation time approximation. We find that all the semiconducting nanoribbons exhibit very large values of Seebeck coefficient and can be further enhanced by hydrogen passivation at the edge. Taking armchair nanoribbon with width N=7 as an example, we calculate the lattice thermal conductivity with the help of phonon Boltzmann transport equation. Due to significantly enhanced Seebeck coefficient and decreased thermal conductivity, the phosphorene nanoribbon exhibit a very high figure of merit (ZT value) of 4.0 at room temperature, which suggests its appealing thermoelectric applications.

References in corpus (15)

• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• BoltzTraP. A code for calculating band-structure dependent quantities
• Energy Gaps in Graphene Nanoribbons
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Electric field effect in ultrathin black phosphorus
• Enhanced Thermoelectric Efficiency via Orthogonal Electrical and Thermal Conductances in Phosphorene
• Plasma-assisted fabrication of monolayer phosphorene and its Raman characterization
• Enhanced thermoelectric performance of phosphorene by strain-induced band convergence
• Calculated thermoelectric properties of La-filled skutterudites
• Unusual Scaling Laws of the Band Gap and Optical Absorption of Phosphorene Nanoribbons
• Intrinsic anisotropy of thermal conductance in graphene nanoribbons
• Edge effects on the electronic properties of phosphorene nanoribbons
• First-principles study of heat transport properties of graphene nanoribbons
• Thermoelectric properties of AgGaTe${}_2$ and related chalcopyrite structure materials

Cited by in corpus (34)

• The Renaissance of Black Phosphorus
• Black phosphorus: narrow gap, wide applications
• Strain Engineering for Phosphorene: The Potential Application as a Photocatalyst
• Black phosphorus a new saturable absorber material for ultrashort pulse generation
• Gate Tunable Quantum Oscillations in Air-Stable and High Mobility Few-Layer Phosphorene Heterostructures
• Co-existence of size-dependent and size-independent thermal conductivities in single layer black phosphorus
• Edge phonons in black phosphorus
• Electronic and magneto-optical properties of monolayer phosphorene quantum dots
• High thermoelectric performance can be achieved in black phosphorus
• Electronic Structure and the Properties of Phosphorene Systems
• Thermoelectric transport in monolayer phosphorene
• A Perspective on Recent Advances in Phosphorene Functionalization and its Application in Devices
• The electronic origin of shear-induced direct to indirect gap transition and anisotropy diminution in phosphorene
• Phosphorene Edge Reconstruction by Self-Rolling
• Effect of the edge states on the conductance and thermopower in Zigzag Phosphorene Nanoribbons
• Mechanical Properties of Phosphorene Nanotubes: A Density Functional Tight-Binding Study
• Deriving phosphorus atomic chain from few-layer black phosphorus
• Electric- and magnetic-field dependence of the electronic and optical properties of phosphorene quantum dots
• Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study
• Band-gap engineering, magnetic behavior and Dirac-semimetal character in the MoSi2N4 nanoribbon with armchair and zigzag edges
• Optical Properties of Anisotropic Excitons in Phosphorene
• Strain induced large enhancement of thermoelectric figure-of-merit ($ZT\sim 2$) in transition metal dichalcogenide monolayers ZrX${}_2$ (X= S, Se, Te)
• Substrate effects on the exciton fine structure of black phosphorus quantum dots
• Thermoelectric properties of armchair phosphorene nanoribbons in the presence of vacancy-induced impurity band
• Enhanced Thermoelectric Properties in a New Silicon Crystal Si24 with Intrinsic Nanoscale Porous Structure
• Multiorbital edge and corner states in black phosphorene
• Tunable Nanostructuring for van der Waals Materials
• Charging energy spectrum of black phosphorus quantum dots
• Influence of Edge Functionalization on Electronic and Optical Properties of Armchair Phosphorene Nanoribbons: a First-Principles Study
• Electronic properties of phosphorene and graphene nanoribbons with edge vacancies in magnetic field
• Highly anisotropic thermoelectric properties of carbon sulfide monolayers
• Enhanced thermoelectric properties in phosphorene nanorings
• Enhanced Linear Dichroism of Flattened-Edge Black Phosphorus Nanoribbons
• The electrothermal conductance and heat capacity of black phosphorus