Theoretical Studies of the Electronic and Optical Properties of Pure VO 2 and C, N, F‐Doped VO 2 (M1) Using Meta‐Generalized Gradient Approximation Functionals

Vanadium dioxide (VO 2 ) is a promising thermochromic material for smart window applications. In the studies, we systematically evaluate the performance of meta‐generalized gradient approximation functionals for predicting the properties of VO 2 (M1 and R phases). The Strongly Constrained and Appropriately Normed (SCAN), SCAN+ U ( U = 1.0 and 3.5), r 2 SCAN, r 2 SCAN+ U ( U = 1.0 and 3.5), and LDA+ U ( U = 3.5) functionals are employed to calculate the geometric, electronic, and optical properties of VO 2 . The results demonstrate that the SCAN functional provides the most accurate predictions for both electronic structures and optical properties of the M1 phase of VO 2 , but r 2 SCAN and r 2 SCAN+ U functionals are inadequate for describing the properties of VO 2 . Using the SCAN functional, we further investigate the effects of C, N, and F doping on the VO 2 (M1) phase. The results show that N‐doped VO 2 is more beneficial for smart window applications. The theoretical studies provide fundamental insights for future VO 2 material practical applications in energy‐efficient technologies.