2018/10/30 by Enamul Haque, Haque, Enamul, Md. Taslimur Rahman +3
Chemistry · Materials Science · #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Inorganic Chemistry and Materials #Materials Science (cond-mat.mtrl-sci) #Thermal Expansion and Ionic Conductivity
paper · pdf · doi:10.48550/arxiv.1810.12526
openalex publication_date 2018/10/30 · openalex created_date 2018/11/09 · openalex updated_date 2026/07/28
We have investigated the optoelectronic and thermoelectric properties of hexagonal antiperovskites Ba3DN (D = Sb, Bi) using DFT calculations. The calculated equilibrium lattice parameters of both compounds are in good agreement with the available data. The calculated electronic structures indicate that they are direct bandgap semiconductors and the values of bandgaps are 1.35 and 1.33 eV for Ba3SbN and Ba3BiN, respectively. The inclusion of the spin-orbit effect split the conduction bands and the band gap of Ba3BiN is much reduced. These two compounds have a high absorption coefficient, notably higher than that for GaAs and close to that for silicon. The obtained static refractive index is ~2.8 and 3.26, for Ba3SbN and Ba3BiN, respectively. We predict that both materials are suitable for a high-efficiency solar cell. Both compounds exhibit a high Seebeck coefficient and high power factor. Our analysis predicts that the studied materials are potential candidates in thermoelectric device applications.