二氧化钒(VO2)是一种热至变色材料，在临界温度340 K有金属-半导体相变。第一性原理计算结果发现：C、N、F元素以1.56%、3.13%、4.69%的原子浓 度掺杂M1相VO2的带隙Eg1降低到0.349~0.612 eV，其中氮元素以4.69%的浓度掺杂VO2的带隙Eg1最小(0.349 eV)。在C、N、F掺杂M1相VO2体系中，3.13%的N掺 杂可以有效降低相变温度，并且对可见光透过率影响不大，所以3.13%的N原子掺杂VO2可以在实际中应用。

Vanadium dioxide (VO2) as a thermochromic material has a metal-semiconductor phase transition at the critical temperature of 340 K. The first-principles density functional theory calculations indicate that band gap Eg1 of C, N, F-doped VO2 (M1 phase) at doping atom ratios (1.56%, 3.13%, 4.69%) were reduce to 0.349-0.612 eV, and N-doped M1-VO2 at 4.69% doping atom ratios has a narrowest band gap (0.349 eV). For the systems of C, N, F-doped VO2 (M1 phase), 3.13% N doped VO2 can be used in practice since it can effectively lower the phase transition temperature as well as make little effect on visible light transmittance.