Electronic structure and thermoelectric properties of Mo-based dichalcogenide monolayers locally and randomly modified by substitutional atoms
Muthu Vallinayagam, M. Posselt, Sharat Chandra
Abstract
MLs. Interestingly, for MLs with one Nb as well as two or four Te substitutional atoms the highest values of the TE figure of merit of 1.2 and 1.40, respectively, are obtained at a temperature of 1200 K.
Topics & Concepts
Thermoelectric effectSeebeck coefficientMaterials scienceDopingFigure of meritBand gapMonolayerCondensed matter physicsElectronic structureElectronic band structureThermoelectric materialsDensity functional theoryBoltzmann constantCrystallographyChemistryNanotechnologyThermodynamicsComputational chemistryPhysicsOptoelectronics2D Materials and ApplicationsAdvanced Thermoelectric Materials and DevicesMXene and MAX Phase Materials