Ab-initio investigation of optoelectronic and thermoelectric properties in new p-type Rattling Heuslers Sr2PtX (X=Se and Te)

First-principles study of electronic structures, thermodynamic, and thermoelectric properties of the new Rattling Full Heusler compounds Ba2AgZ (Z = As, Sb, Bi)

“…and Seebeck coefficient S (in µV•K −1 ) and figure of merit ZT at 300 K for Ba2AgZ (Z= As, Sb, Bi) and other Rattling [14][15][16] and Full Heusler compounds [6][7][8][9][10]13] Finally, the applicability of material for thermoelectric technology is reflected in terms of power factor PF. The high power factor of material suggests high efficiency.…”

“…These compounds, which to our knowledge have very little been reported in the literature, contain ten valence electrons per f.u. [14][15][16]. In order to enlarge studies in this new field of material, we investigate in this paper the structural, electronic, thermodynamic, and thermoelectric properties of the three new Rattling Heuslers Ba 2 AgZ (Z = As, Sb, Bi) with alkaline earth elements Ba in the X sublattice, whereas Ag is a noble metal and Z is As, Sb and Bi elements.…”

“…Power Factor (PF) of the Ba 2 AgZ (Z = As, Sb, Bi) alloys at 300 K as a function of the chemical potential µ.Ba 2 AgAs with respect to Ba 2 AgSb and Ba 2 AgBi but Ba 2 AgAs is regarded as a promising thermoelectric mate-rial. The value of electrical conductivity, thermal conductivity, Seebeck coefficient, and figure of merit ZT at room temperature are summarized in TableIVand compared with other R. Heusler[14][15][16] and Full Heusler compounds[6,7,9].…”