Electronic structures and Eu3+ photoluminescence behaviors in Y2Si2O7 and La2Si2O7

The electronic structures and linear optical properties of Y2Si2O7 (YSO) and La2Si2O7 (LSO) are calculated by LDA method based on the theory of DFT. Both YSO and LSO are direct-gap materials with the direct band gap of 5.89 and 6.06 eV, respectively. The calculated total and partial density of states indicate that in both YSO and LSO the valence band (VB) is mainly constructed from O 2p and the conduction band (CB) is mostly formed from Y 4d or La 5d. Both the calculated VB and CB of YSO exhibit relatively wider dispersion than that of LSO. In addition, the CB of YSO presents more electronic states. Meanwhile, the VB of LSO shows narrower energy distribution with higher electronic states density. The theoretical absorption of YSO shows larger bandwidth and higher intensity than that of LSO. The results are compared with the experimental host excitations and impurity photoluminescence in Eu3+-doped YSO and LSO.

Research highlights
► Host excitation near the band gap of Y2Si2O7 and La2Si2O7 is analyzed.
► The calculated result well explains Eu3+ PL behaviors in Y2Si2O7 and La2Si2O7.
► The electronic structure and Eu3+ VUV PL in La2Si2O7 are first estimated.