Ab initio study of electron-phonon interaction in phosphorene

Abstract

The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport properties so far rely on the deformation potential approximation, which is in general not directly applicable to anisotropic materials since the deformation along one specific direction can scatter electrons traveling in all directions. We perform a first-principles calculation of the electron-phonon interaction in phosphorene based on density functional perturbation theory and Wannier interpolation. Our calculation reveals that 1) the high anisotropy provides extra phase space for electron-phonon scattering, and 2) optical phonons have appreciable contributions. Both effects cannot be captured by the deformation potential calculations.

arXiv comment25 pages, 15 figures

References in corpus (35)

• Electric Field Effect in Atomically Thin Carbon Films
• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• 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
• Two and one-dimensional honeycomb structures of silicon and germanium
• Maximally localized Wannier functions: Theory and applications
• Strain-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
• Electric field effect in ultrathin black phosphorus
• Negative Poisson's Ratio in Single-Layer Black Phosphorus
• Thermoelectric and Magnetothermoelectric Transport Measurements of Graphene
• Enhanced Thermoelectric Efficiency via Orthogonal Electrical and Thermal Conductances in Phosphorene
• Oxygen defects in phosphorene
• A black phosphorus photo-detector for multispectral, high-resolution imaging
• EPW: A program for calculating the electron-phonon coupling using maximally localized Wannier functions
• Electric Field Induced Topological Phase Transition in Two-Dimensional Few-layer Black Phosphorus
• Anomalous thermoelectric transport of Dirac particles in graphene
• Gated Silicene as a tunable source of nearly 100% spin-polarized electrons
• Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles
• Limits on electron quality in suspended graphene due to flexural phonons
• Tuning of the electronic and optical properties of single layer black phosphorus by strain
• Enhanced thermoelectric performance of phosphorene by strain-induced band convergence
• Significant reduction of lattice thermal conductivity by electron-phonon interaction in silicon with high carrier concentrations: a first-principles study
• Black Phosphorus Radio-Frequency Transistors
• Velocity Renormalization and Carrier Lifetime in Graphene from Electron-Phonon Interaction
• Origin of photoresponse in black phosphorus photo-transistors
• Modulation of electronic and mechanical properties of phosphorene through strain
• Observation of Low-frequency Interlayer Breathing Modes in Few-layer Black Phosphorus
• Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
• First-Principles Simulation of Electron Mean-Free-Path Spectra and Thermoelectric Properties in Silicon
• High three dimensional thermoelectric performance from low dimensional bands
• Enhanced Thermoelectric Power in Dual-Gated Bilayer Graphene
• Large thermoelectric power factors in black phosphorus and phosphorene

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