Acoustic phonon-restricted four-phonon interactions: Impact on thermal and thermoelectric transport in monolayer h-NbN

Abstract

To explore the thermal and thermoelectric potential of 2D materials, we study the h-NbN monolayer, which lacks mirror symmetry and features a large acoustic-optical phonon gap and quadratic flexural mode. First-principles calculations and the Boltzmann transport formalism reveal a complex interplay of multi-phonon scattering processes, where flexural phonons and four-phonon interactions play a significant role in heat transport, primarily dominated by acoustic phonons. Notably, the four-phonon interactions are predominantly confined to acoustic phonons. Tensile strain preserves the underlying scattering mechanisms while reducing anharmonicity, consequently, the scattering rates, enhancing thermal conduction. Simultaneously, competing modifications in thermal and electrical transport shape the strain-dependent thermoelectric response, achieving a figure of merit approaching 1 at elevated temperatures, a testament to its thermoelectric promise. Our findings underscore the critical role of microscopic transport modeling in accurately capturing thermal and thermoelectric properties, paving the way for advanced applications of 2D materials.

11 pages, 6 figures

References in corpus (21)

• Electric Field Effect in Atomically Thin Carbon Films
• Black phosphorus field-effect transistors
• Ultrahigh electron mobility in suspended graphene
• Thermal Properties of Graphene, Carbon Nanotubes and Nanostructured Carbon Materials
• BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
• Thermal Properties of Isotopically Engineered Graphene
• Length-dependent thermal conductivity in suspended single-layer graphene
• The hiphive package for the extraction of high-order force constants by machine learning
• Phononic thermal properties of two-dimensional materials
• Physically founded phonon dispersions of few-layer materials, and the case of borophene
• First-Principles Prediction of Phononic Thermal Conductivity of Silicene: a Comparison with Graphene
• Thermal Conductivity of Suspended Graphene with Defects
• Mobility in Semiconducting Graphene Nanoribbons: Phonon, Impurity, and Edge Roughness Scattering
• Anharmonic properties from a generalized third order ab~initio approach: theory and applications to graphite and graphene
• Perspectives for Spintronics in 2D Materials
• Accelerated screening of thermoelectric materials by first-principles computations of electron-phonon scattering
• Is Thermal Conductivity of Graphene Divergent and Higher Than Diamond?
• Tunable quantum anomalous Hall octet driven by orbital magnetism in bilayer graphene
• Superconducting properties of very high quality NbN thin films grown by high temperature chemical vapor deposition
• Strong anharmonicity and high thermoelectric efficiency in high temperature SnS from first-principles
• Prediction of Coupled Electronic and Phononic Ferroelectricity in Strained 2D h-NbN: First-principles Theoretical Analysis