Thermoelectric Properties of p-Type Cu2O, CuO, and NiO from Hybrid Density Functional Theory

Jarno Linnera, Giuseppe Sansone, Lorenzo Maschio, Antti J. Karttunen*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

21 Citations (Scopus)
308 Downloads (Pure)


The electronic transport coefficients of three Earth-abundant metal oxides Cu2O, CuO, and NiO were investigated using hybrid density functional theory (DFT). Hybrid DFT methods combined with local Gaussian-type basis sets enabled band structure studies on both non-magnetic and magnetic p-type metal oxides without empirical corrections. The CRYSTAL code was used for obtaining the wavefunction, and the transport properties were calculated with two different methodologies to benchmark their accuracy: a numerical approach as implemented in the BoltzTraP code and an analytical approach recently implemented in CRYSTAL17. Both computational methods produce identical results in good agreement with experimental measurements of the Seebeck coefficient. The predicted electrical conductivities are overestimated, owing likely to the used approximation of a constant electronic relaxation time in the calculations, as explicit electron scattering is neglected and relaxation time is considered only as a free parameter. The obtained results enable us to critically review and complement the available theoretical and experimental literature on the studied p-type thermoelectric metal oxide materials.

Original languageEnglish
Pages (from-to)15180-15189
Number of pages10
JournalJournal of Physical Chemistry C
Issue number27
Publication statusPublished - 12 Jul 2018
MoE publication typeA1 Journal article-refereed


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