Tuning the lattice thermal conductivity of Sb<sub>2</sub>Te<sub>3</sub> by Cr doping: a deep potential molecular dynamics study
Pan Zhang, Wenkai Liao, Ziyang Zhu, Mi Qin, Zhenhua Zhang, Dan Jin, Yong Liu, Ziyu Wang, Zhihong Lu, Rui Xiong
Abstract
is also predicted using the NNP. Our work provides a good example for predicting the thermal conductivity of element-doped systems using the NNP combined with molecular dynamics simulations.
Topics & Concepts
Thermal conductivityThermoelectric effectDopingPhononMaterials scienceThermoelectric materialsDopantCondensed matter physicsPhonon scatteringMolecular dynamicsOptoelectronicsChemistryThermodynamicsPhysicsComposite materialComputational chemistryAdvanced Thermoelectric Materials and DevicesThermal properties of materialsMachine Learning in Materials Science