Investigation into the Eu2+ ions occupations and the coordination environments in components modulated Sr3MgSi2O8

Abstract

In this work, first-principles calculations of Sr3MgSi2O8 with Eu[Formula: see text], Ca[Formula: see text] and Ba[Formula: see text] dopants have been performed. These results reveal that the Eu[Formula: see text] ions prefer to substitute the Sr[Formula: see text] in 8f site. In addition, Ca[Formula: see text] and Ba[Formula: see text] have been introduced into the crystal structure to generate complex cation environments in Sr3MgSi2O8. Through the analysis of the crystal structure and electronic band structure, it can be found that the lattice size, band gap value along with the density of states of Sr3MgSi2O8 could be changed and the coordination environments around the Eu[Formula: see text] could be modulated through the Ca[Formula: see text] or Ba[Formula: see text] substituting for Sr[Formula: see text]. The Ca[Formula: see text] doping would induce decreased crystal structure and band gap value between the VB and CB. Meanwhile, the Ba[Formula: see text] doping would induce enlarged crystal structure and band gap value between the VB and CB. Especially, the bond length range of Eu[Formula: see text] and O[Formula: see text] could be expanded through the doping of Ca[Formula: see text] or Ba[Formula: see text]. In summary, it can be concluded that the doped Ca[Formula: see text] and Ba[Formula: see text] in Sr3MgSi2O8 could successfully modulate the coordination environment around the Eu[Formula: see text] and thus lead to multiple light emissions of Eu[Formula: see text].