Simulation of structured 4T1→6A1 emission bands of Mn2+ impurity in Zn2SiO4: A first-principle methodology

► First-principle methodology for simulation of vibronic bands of impurities. ► Calculation of zero phonon lines and phonon structures. ► Estimation of temperature broadening of emission bands. ► Theoretical analysis of green emission band of Zn2SiO4:Mn phosphor. ► Distribution of Mn ions over Zn sites in the host matrix.