Generalized deformation potential and machine-learning approaches for electron-phonon coupling and thermoelectric transport in semiconductors

Abstract

The ability to compute electron-phonon coupling from first principles, using density functional perturbation theory and interpolation techniques, has enabled predictive calculations of electronic transport coefficients in crystalline materials. However, these methods are still computationally expensive. Here we present two inexpensive methods to obtain thermoelectric transport properties of semiconductors using a small number of electron-phonon matrix elements calculated from first principles. The first method combines models for coupling of electrons with different phonon modes whose parameters are obtained from $\sim 10$ matrix elements per electronic band and phonon mode calculated from first principles. Within this method, we formulate the acoustic deformation potential model for arbitrary crystal symmetries and band extrema locations. The second method uses machine learning to interpolate $\sim 100$ electron-phonon matrix elements per electronic band and phonon mode on dense reciprocal space grids in the parts of the Brillouin zone relevant for transport. We apply both methods to two-dimensional MoS${}_2$ and show very good agreement with the state-of-the-art method. The calculated thermoelectric properties also agree well with experiments. We find that the machine-learning method is more accurate and straightforward to implement compared to the model approach.

arXiv comment16 pages, 7 figures

References in corpus (40)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Atomically thin MoS2: A new direct-gap semiconductor
• Phonons and related properties of extended systems from density-functional perturbation theory
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Mobility engineering and metal-insulator transition in monolayer MoS2
• Electron-phonon interactions from first principles
• First-principles study of the phonon-limited mobility in n-type single-layer MoS2
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Efficient calculation of carrier scattering rates from first principles
• Intrinsic Electrical Transport Properties of Monolayer Silicene and MoS2 from First Principles
• Intrinsic Transport Properties of Electrons and Holes in Monolayer Transition Metal Dichalcogenides
• Machine learning modeling of superconducting critical temperature
• Towards barrier free contact to MoS2 using graphene electrodes
• Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene
• Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS2 from first principles
• Perturbo: a software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics
• First-principles method for electron-phonon coupling and electron mobility: Applications to 2D materials
• High Thermoelectric Powerfactor in Single and Few-Layer MoS${}_2$
• Two-dimensional Fröhlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations
• A Revisit to High Thermoelectric Performance of Single-layer MoS2
• Phonon-limited resistivity of graphene by first-principle calculations: electron-phonon interactions, strain-induced gauge field and Boltzmann equation
• Mobility of 2D materials from first principles in an accurate and automated framework
• First-principles predictions of Hall and drift mobilities in semiconductors
• Phonon-limited electron mobility in Si, GaAs and GaP with exact treatment of dynamical quadrupoles
• Dominant electron-phonon scattering mechanisms in $n$-type PbTe from first principles
• Electron-phonon scattering and thermoelectric transport in $p$-type PbTe from first principles
• Deep-learning density functional perturbation theory
• Long-range electrostatic contribution to the electron-phonon couplings and mobilities of two-dimensional and bulk materials
• Electron-Phonon Interactions Using the PAW Method and Wannier Functions
• Phoebe: a High-Performance Framework for Solving Phonon and Electron Boltzmann Transport Equations
• Accurate prediction of Hall mobilities in two-dimensional materials through gauge-covariant quadrupolar contributions
• ElecTra Code: Full-Band Electronic Transport Properties of Materials
• Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials
• Ab initio dipolar electron-phonon interactions in two-dimensional materials
• Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
• EPIq : an open-source software for the calculation of electron-phonon interaction related properties
• Thermally induced band gap increase and high thermoelectric figure of merit of n-type PbTe
• Acoustic Deformation Potentials of $n$-Type PbTe from First Principles
• Temperature induced band convergence, intervalley scattering and thermoelectric transport in p-type PbTe
• Thermal transport and thermoelectric properties of transition metal dichalcogenides Mo$X_2$ from first-principles calculation