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Bismuth dioxide selenide, Bi2O2Se, is a thermoelectric material that exhibits low thermal conductivity. Detailed understanding of the compounds band structure is important in order to realize the potential of this narrow band semiconductor. The electronic band structure of Bi2O2Se is examined using first principles density functional theory and a primitive unit cell. The compound is found to be a narrow band gap semiconductor with very flat bands at the valence band maximum (VBM). VBM locates at points off symmetry lines. The energy surface at VBM is very flat. Nevertheless, these heavy bands do not reduce drastically the thermoelectric power factor. It is demonstrated by utilizing the solution of Boltzmann transport equation to compute the transport coefficients, i.e. the Seebeck coefficient, the electrical conductivity thereby the power factor and the electronic thermal conductivity. The electronic thermal conductivity and figure of merit of the compound are also estimated and discussed. The p-type doping is suggested for increasing the thermoelectric performance of the compound. All results are in good agreement with experiments and calculations reported earlier.

Valance Band Maximum and Thermoelectric Properties of Bi\(_2\)O\(_2\)Se: First-Principles Calculations