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Chromium-based nitrides are used in hard, resilient coatings, and showpromise for thermoelectric applications due to their combination of structural,thermal, and electronic properties. Here, we investigated the electronicstructures and chemical bonding correlated to the thermoelectric properties ofepitaxially grown chromium-based multicomponent nitride Cr(Mo,V)Nx thin films.Due to minuscule N vacancies, finite population of Cr 3d and N 2p states appearat the Fermi level and diminishes the band opening for Cr0.51N0.49.Incorporating holes by alloying V in N deficient CrN matrix results in enhancedthermoelectric power factor with marginal change in the charge transfer of Crto N compared to Cr0.51N0.49. Further alloying Mo isoelectronic to Cr increasesthe density of states across the Fermi level due to hybridization of the (Cr,V) 3d and Mo 4d-N 2p states in Cr(Mo,V)Nx. The hybridization effect withreduced N 2p states off from stoichiometry drives the system towards metal likeelectrical resistivity and reduction in Seebeck coefficient compensating theoverall power factor still comparable to Cr0.51N0.49. The N deficiency alsodepicts a critical role in reduction of the charge transfer from metal to Nsite. The present work envisages ways for enhancing thermoelectric propertiesthrough electronic band engineering by alloying and competing effects of Nvacancies.

Thermoelectric properties and electronic structure of Cr(Mo,V)Nx thin films studied by synchrotron and lab-based X-ray spectroscopy