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VO is an attractive candidate for intelligent windows and thermal sensors. There are challenges for developing VO-based devices, since the properties of monoclinic VO are very sensitive to its intrinsic point defects. In this work, the formation energies of the intrinsic point defects in monoclinic VO were studied through the first-principles calculations. Vacancies, interstitials, as well as antisites at various charge states were taken into consideration, and the finite-size supercell correction scheme was adopted as the charge correction scheme. Our calculation results show that the oxygen interstitial and oxygen vacancy are the most abundant intrinsic defects in the oxygen rich and oxygen deficient condition, respectively, indicating a consistency with the experimental results. The calculation results suggest that the oxygen interstitial or oxygen vacancy is correlated with the charge localization, which can introduce holes or electrons as free carriers and subsequently narrow the band gap of monoclinic VO. These calculations and interpretations concerning the intrinsic point defects would be helpful for developing VO-based devices through defect modifications.


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