Data for "Ultralow Lattice Thermal Conductivity and Enhanced Thermoelectric Performance in AgKTe Monolayer Induced by Four-Phonon Scattering"

All DFT calculations were performed using the Vienna Ab initio Simulation Package (VASP, version 6.3.0), available at https://www.vasp.at/. The AMSET package, accessible at https://hackingmaterials.lbl.gov/amset/, was used to calculate electron transport properties. Lattice thermal conductivity was computed by solving the phonon Boltzmann Transport Equation using ShengBTE, available at https://www.shengbte.org/.The geometric coordinate files and static calculation results for AgKTe monolayers are provided in the folders Data/electronic_transport_parameters/opt/ and Data/electronic_transport_parameters/scf/, respectively. Calculations for elastic constants, dielectric constants, dense k-points, deformation potentials, and n/p-type thermoelectric properties for the AgKTe monolayer can be found in Data/electronic_transport_parameters/.