Xiao-Hui Chen

First-principles thermoelectric transport in pristine and substitutionally doped monolayer 1T-TeSe2.

Assessing carrier control in two-dimensional chalcogenides requires both electronic and phonon transport. Here we study pristine and substitutionally doped monolayer 1T-TeSe2 using first-principles electronic structure, phonon Boltzmann transport, semiclassical electronic transport, and defect-scattering analysis. PBE,...