Excited state dynamics in a sodium and iodine co-doped lead telluride nanowire
Gima K. Inerbaev T.M. Kilin D.S.
2021Taylor and Francis Ltd.
Molecular Physics
2021#119Issue 13
Materials that convert wasted heat into electricity are needed to help solve global warming and other climate challenges. Thermoelectric nanowires are novel metamaterials for such applications. Non-adiabatic coupling computations are critical in understanding thermally activated charge transfer in thermoelectric materials. Here, non-adiabatic computations are used to evaluate electron relaxation rates in lead telluride nanowires. This work reports results on PbTe (lead telluride) atomistic models doped with sodium and iodine that contain 288 atoms in simulation cells with periodic boundary conditions. The calculations are performed on the basis of ground-state DFT under the VASP software. The transitions between states are modelled in terms of Redfield equation of motion parameterised by on-the-fly non-adiabatic couplings along thermalised molecular dynamic trajectory. The initial states are approximated by the promotion of an electron from occupied to unoccupied Kohn–Sham orbital. In each transition, the change of the energy and spatial charge distribution with respect to time were calculated, demonstrating formation of charge transfer. The trends of electron and hole relaxation rates comply with the energy gap law.
charge transfer , co-doping , density matrix , Lead telluride , non-adiabatic
Text of the article Перейти на текст статьи
Department of Physics, North Dakota State University, Fargo, ND, United States
L. N. Gumilyov Eurasian National University, Nur-Sultan, Kazakhstan
Sobolev Institute of Geology and Mineralogy SB RAS, Novosibirsk, Russian Federation
National University of Science and Technology MISIS, Moscow, Russian Federation
Department of Chemistry and Biochemistry, North Dakota State University, Fargo, ND, United States
Department of Physics
L. N. Gumilyov Eurasian National University
Sobolev Institute of Geology and Mineralogy SB RAS
National University of Science and Technology MISIS
Department of Chemistry and Biochemistry
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026