Abstract
This work investigates energetic, electronic structures and optical properties of (M+2 = Zn, Cd, Mg, Ca, Sr, and Ba) doped M1-VO2 systems using density functional theory (DFT) with DFT + U extension to describe the strong V d-d orbital correlations. The results show that M+2 doping ions increase the internal stress, which weakens the stability of insulating states. The calculated formation energies indicate that this incorporation is possible at high concentrations and more favorites under O-rich growth conditions. In addition, analysis of the electronic structure reveals that the decrease of Eg1 values at 12.5% of Zn+2 doping is not only due to the excess electrons generating by oxygen vacancies as reported by experimental results. Multiple degrees of freedom contribute to the gap change in both case of AEMs or TM doping, where the strength of the covalent bonds reflects which; electronic correlation, structural distortion and orbital filling are the dominants factors. Furthermore, the energy upshift of the π∗ band due to the decrease of V–O apical bond lengths leads to the gap widening between O2p and V3dπ* orbitals and the weakly reduction of transition energy.
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