First principles study of thermoelectric properties of Li-based half-Heusler alloys

Outstanding thermoelectric performances for both p- and n-type SnSe from first-principles study

“…This approximation assumed that the scattering time determining the electrical conductivity would not vary strongly with energy on the scale of kT. This method has been widely used to calculate transport properties of thermoelectric materials [11][12][13][14][15][16][17][18][19][20][21].…”

Electronic, elastic and dynamic properties of the filled tetrahedral semiconductor LiMgN under pressures

“…So far, the majority of studies on the electronic properties were performed using LDA or GGA. However, it was found some overestimated value of the band gap in the case of LiMgN (the band gap value is 3.65 eV) by Yadav and Sanyal using the TB-mBJ approach [28]. In fact, the band gaps can also be corrected Table 1 using the GW approximation, which successfully yields quasi-particle energy gaps in semiconductors of experiments to within 0.1 eV [29][30][31].…”

Soft Chemistry, Coloring and Polytypism in Filled Tetrahedral Semiconductors: Toward Enhanced Thermoelectric and Battery Materials

“…The LiZnP prepared in this manner exhibits nanoscale particle sizes and colloidal stability. LiZnP is a particular interesting compound due to its suggested application in thermoelectrics, photovoltaics, Li‐ion batteries, and as a neutron detector . The bandgap and lattice constant of LiZnP are in good agreement with CdS, making the former an ideal low toxicity substitute for the latter …”