Realizing high thermoelectric performance with comparable p- and n-type figure-of-merits in a graphene/h-BN superlattice monolayer.

Carbon-based structures are a superior alternative for unleashing the thermoelectric potential of earth-abundant and environmentally friendly materials. Here we design a hybrid graphene/h-BN superlattice monolayer and investigate its thermoelectric properties based on density functional theory and accurate solution of Boltzmann transport equations. Compared with that of pristine graphene, the lattice thermal conductivity of the superlattice structure is more than two orders of magnitude lower ascribed to the significantly increased phonon scattering originating from the mixed-bond characteristics.

Large-scale calculations of thermoelectric transport coefficients: a case study of γ-graphyne with point defects.

Defects such as vacancies and impurities could have profound effects on the transport properties of thermoelectric materials. However, it is usually quite difficult to directly calculate the thermoelectric properties of defect-containing systems via first-principles methods since a very large supercell is required. In this work, based on the linear response theory and the kernel polynomial method, we present an efficient approach that can help to calculate the thermoelectric transport coefficients of a large system containing millions of atoms at arbitrary chemical potential and temperature.