DFT investigation on the electronic, optical and thermoelectric properties of novel half-Heusler compounds ScAuX (X = Si, Ge, Sn, Pb) for energy harvesting technologies

• Published in: European physical journal plus Vol. 136; no. 10; p. 1091
• Main Authors: Abraham, Jisha Annie, Sharma, Ramesh, Ahmad, Sajad, Dey, Aditya
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.10.2021; Springer Nature B.V
• Subjects: Alloys; Applied and Technical Physics; Approximation; Atomic; Carrier density; Chemical potential; Complex Systems; Condensed Matter Physics; Crystal structure; Electrons; Energy; Energy gap; Energy harvesting; Figure of merit; Germanium; Investigations; Lead; Mathematical and Computational Physics; Molecular; Optical and Plasma Physics; Optical properties; Optoelectronic devices; Photovoltaic cells; Photovoltaics; Physics; Physics and Astronomy; Power factor; Regular Article; Relaxation time; Room temperature; Scandium; Scandium compounds; Silicon; Solar cells; Theoretical; Thermoelectric materials; Tin; Transport properties

We have made systematic effort to investigate the structural, electronic, optical, and thermoelectric properties of Scandium–Gold-based HH compounds ScAuX (X = Si, Ge, Sn, Pb) using FP-LAPW method in the frame work of DFT and semi-classical Boltzmann equations using the constant relaxation time appr...