First-principle study of electronic, structural properties and stability of Sn0.5M0.5O2, M=Ti, Mn, Sb, Pb

To study the impact about the stability and electronic properties on Sn0.5M0.5O2 electrode (M=Ti, Mn, Sb and Pb), formation energies and electronic structures of mixed systems with same concentration are calculated using first-principles. Besides, the experiments data are compared with the calculated results. Results show the formation energies of solid solutions are −0.3117 eV, 0.9379 eV, 2.8443 eV and 1.3652 eV and all are higher than that of pure SnO2; in addition, conductivity is improved after addition. Moreover, the computed results agree well with the foregoing experiments data. Therefore, the results of this paper provide a theoretical basis to development and application of Sn0.5M0.5O2 electrodes.