Systematic study of the relationships between energy levels of Tl0(1), Tl2+ centers and the crystalline environment

► The relationships between energy levels of Tl0(1) and Tl2+ centers in alkali halides and the crystalline environment were first systematically investigated. ► Our model has successfully built links between the energy levels of Tl0(1) and Tl2+ centers and environmental factor he. ► The current model can serve as a prediction tool and can be applied to assign the absorption bands energy of Tl0(1) and Tl2+ centers.