We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Band structure and thermoelectric properties of Cu2O from GGA and GGA+U approaches.
- Authors
Maurya, V; Joshi, K B
- Abstract
Electronic band structures and thermoelectric (TE) properties of cuprous oxide crystallizing in the Pn3m space group are investigated using the linearized augmented plane wave method. The generalized gradient approximation (GGA) and GGA+U approaches are adopted for calculations at the level of the density functional theory. After achieving the ground state of the crystal, the electronic band structures are calculated. The ab initio calculations are interfaced with the Boltzmann transport equations to unveil TE properties. We have found the Seebeck coefficient, power factor and electrical conductivity to compute the electronic fitness function (EFF) further. The effect of temperature is also studied. The EFF suggests that the material may become a useful TE material after p-type doping.
- Subjects
ELECTRONIC Frontier Foundation; ELECTRONIC band structure; BOLTZMANN'S equation; PHONONIC crystals; SEEBECK coefficient; CUPROUS oxide; DENSITY functional theory
- Publication
Bulletin of Materials Science, 2019, Vol 42, Issue 6, pN.PAG
- ISSN
0250-4707
- Publication type
Article
- DOI
10.1007/s12034-019-1940-z