The researchers improved the thermoelectric properties of SnTe shows importance of the disadvantages of admixtures in concrete
Thermoelectric materials (TE) convert waste heat into electricity. Due to its non-toxic elements and highly symmetrical rock salt crystal structure, SnTe has attracted much attention in the thermoelectric field. However, due to the high intrinsic carrier concentration, the small narrow band gap, and the energy difference between the light (L) and heavy (σ) bands, the electrical properties of the original SnTe compound are poor.
Therefore, it is of great significance to find effective dopants and explore the influence mechanism of dopants on the thermoelectric properties (electrical properties) of SnTe to further improve its thermoelectric properties. Professor Yongsheng Zhang of the Hefei Academy of Natural Sciences and Chinese Academy of Sciences recently discovered that the screening/sb element can not only promote band fusion of light and heavy bands (δE (L-sigma)), but also increase bandgap (e.g.) of Latin, improving its thermoelectric properties. The results are in the journal Materials Chemistry. After examining the electronic structure of SnTe and analyzing the dominant orbital contribution to the maximum valence band and minimum conduction band, the researchers used cationic substitution to modulate the thermoelectric properties of SnTe.
It is very time-consuming to consider the effects of many different defects or dopants on the electronic structure of SnTe using the supercell calculations of density functional theory. Therefore, they constructed a simple tightly bound model to rapidly study the effects of various trivalent cations on band structures and screened effective dopants of As and Sb that not only reduced the Delta E(L-sigma) of SnTe but also increased the Eg of SnTe.
With the change of band structure, the electrical properties of SnTe are improved obviously.
They further synthesized the predicted samples to verify their thermoelectric properties. The results were encouraging. The Seebeck coefficient, power factor and zT value can be improved by GE-Sb or GE-As co-doping in SnTe. In addition, GE-As co-doped SnTe has higher weighted mobility and conversion efficiency. Their work provides an effective method to screen promising co-dopants in SnTE based materials and to detect important candidates for improving thermal power generation and conversion efficiency.
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