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

In this work, first-principles calculations of Sr 3 MgSi 2 O 8 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 Sr 3 MgSi 2 O 8 . 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 Sr 3 MgSi 2 O 8 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 Sr 3 MgSi 2 O 8 could successfully modulate the coordination environment around the Eu[Formula: see text] and thus lead to multiple light emissions of Eu[Formula: see text].