Vanadium dioxide (VO 2 ) is one of the most interesting thermochromic materials with a phase transition temperature of 340 K. Our first-principles calculation indicates that Li, Na or K dopants with a doping level of 1 atomic percentage could reduce the phase transition temperature of VO 2 by 43K, 49K, 94 K, respectively. In addition, the V-V chains feature the dimerization characteristics in the Li, Na or K doped VO 2 (R).The calculated electronic structures and optical properties indicate that K is as an appropriate doping element for VO 2 , since it can effectively lower the phase transition temperature as well as enhance the near-infrared absorption.10 and the K-doped VO 2 (M) for the near infrared light. Fig. 5(a) shows a weak absorption for the pure VO 2 (M), indicating that infrared light could easily penetrate the VO 2 (M), in good agreement with the experimental observations. When the systems are doped with K, the VO 2 (M) exhibits a larger absorption coefficient for the light with energy less than 1.6 eV in Fig. 3(b), suggesting the introduction of K increases the absorption of the infrared light in VO 2 (M). The optical properties of the K-doped VO 2 (M) can be explained through its electronic structures. As displayed in Figure 3(h), there is a 0.562 eV band-gap near the bottom of conduction band of K-doped VO 2 (M). The infrared light would lead to electronic transitions from the occupied state to the unoccupied states, which just corresponds to the strong absorption for the light with energy less than 1.6 eV.
Concluding remarksIn summary, by using first-principles calculation, we investigated the behavior of Li, Na or K-doping and its influence on the transition temperature (T c ) of VO 2 . The Li atom is easily located at the tetrahedral interstitial site in VO 2 , whereas the Na or K atom is easily located at the octahedral interstitial site, which can be ascribe to different atomic sizes of the dopants. The phase transition temperature of VO 2 can be reduced by 43 K, 49 K or 94 K with 1% of Li, Na or K doping, respectively. The atomic structures show that the V-V chains feature the dimerization characteristics in the Li, Na or K doped VO 2 (R). The K can be selected as an appropriate doping alkali for VO 2 , since it can lower the phase transition temperature and enhance the near-infrared absorption.