The energy band-gap and related factors of tantalum pentoxide with hexagonal phase were investigated using hybrid functional B3LYP and sX-LDA methods. The results showed that both sX-LDA and B3LYP techniques reveal th...The energy band-gap and related factors of tantalum pentoxide with hexagonal phase were investigated using hybrid functional B3LYP and sX-LDA methods. The results showed that both sX-LDA and B3LYP techniques reveal the indirect semiconductor nature of δ-Ta2O5, whereas the obtained value of energy band-gap is much higher than previous theoretical reports but closer to the experimental data. The optical band- gap of δ-Ta2O5 is expected to originate from the O 2p→Ta 5d transition which may benefit from the d-s-p hybridization.展开更多
基金Funded by the National Natural Science Foundation of China(No.51102172)Hebei Natural Science Foundation(No.E2013210038)+1 种基金Colleges and Universities in Hebei Province Science and Technology Research Project(No.YQ2014033)Hebei Key Discipline Construction Project
文摘The energy band-gap and related factors of tantalum pentoxide with hexagonal phase were investigated using hybrid functional B3LYP and sX-LDA methods. The results showed that both sX-LDA and B3LYP techniques reveal the indirect semiconductor nature of δ-Ta2O5, whereas the obtained value of energy band-gap is much higher than previous theoretical reports but closer to the experimental data. The optical band- gap of δ-Ta2O5 is expected to originate from the O 2p→Ta 5d transition which may benefit from the d-s-p hybridization.
