Year: 2019
Type: article
Abstract: The first principle calculations are employed to investigate the Ag-doped Mg 3 Sb 2 . Comparing the formation energy and the bonds length between the Ag atom and its nearest Sb atoms, it is found that Ag atom is more favorable to substitute Mg atom in the anionic [Mg 2 Sb 2 ] 2− layers. Comparing the electronic energy band structures between the un-doped and Ag-doped Mg 3 Sb 2 , the Femi level across the valence band through Ag doping. The double transport mechanism are induced by the doping, at low temperature, materials exhibit metallic properties, and when the temperature is higher than 422 K, the thermal excitation of electrons increases gradually, metallic and semiconductor transport mechanism coexist. As the temperature continue rising, the metallic conduction mechanism returns to dominant. The composite transport mechanism are verified in our calculations, and are found in temperature dependence of the electronic conduction and Seebeck coefficient. Our calculations explain the previous experiments.
Source: Materials Research Express
Authors: Yang Wang, Xin Zhang, Yanqin Liu, Yangzhong Wang, Jiuxing Zhang
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2982654843