CsMgCl3: A promising cross luminescence material

Nature of Localized Excitons in CsMgX3 ( X=Cl , Br, I) and Their Interactions with Suta1, Lavoie-Cardinal2, Olchowka3 et al. 2018Phys. Rev. Applied

“…All halides show a direct band gap at both the Γ and K point, which decreases for the heavier halides in agreement to expectations. Moreover, the calculated value for CsMgCl 3 of 5.24 eV agrees well with the recently reported value of 5.31 eV [83]. However, the theoretical values are lower than the experimentally determined band gaps (see Figure 2 and Table 1).…”

Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects

“…For example, in the context of a fast scintillation process, the crossluminescence induced by radiative electronic transitions from the mainly anion-related valence band to the outermost cation core band must be taken into account. 449 This crossluminescence phenomenon along with the general criteria for rational design of luminescent materials can be predicted surprisingly well using HF-and DFT-based quantum calculations. Impressive progress has been made using HF as a basis when calculating the excited state energy of phosphors and constructing their absorption and emission spectra.…”

“…In addition to the general guidelines described above, there may be specific requirements that need to be satisfied. For example, in the context of a fast scintillation process, the cross-luminescence induced by radiative electronic transitions from the mainly anion-related valence band to the outermost cation core band must be taken into account . This cross-luminescence phenomenon along with the general criteria for rational design of luminescent materials can be predicted surprisingly well using HF- and DFT-based quantum calculations.…”

A Review on X-ray Excited Emission Decay Dynamics in Inorganic Scintillator Materials

“…The general requirement for CL is that the energy difference. Ec-v between top of valence band and top of core band should be less than bandgap Eg (Ec-v < Eg) [16]. If, on the other hand, Ec-v > Eg, an Auger process occurs, which is nonradiative recombination of the core hole with the electron from the valence band.…”

“…Moreover, near band-edge emission via excitons or the charge transfer (CT) emission in anionic complexes, where metal ions coordinated by the anions (O 2− , S − , Se, F − , Cl − , Br − , I − ), are two typical luminescence centers in self-activated scintillation materials (Figure 1b,c). Excitonic luminescence involves recombination of free electrons and free holes attracted to each other by Coulomb interaction, also known as free excitons, whereas a significant coupling between the free excitons and lattice generates a lattice distortion, causing self-trapped by the distortion, E c-v between top of valence band and top of core band should be less than bandgap E g (E c-v < E g ) [16]. If, on the other hand, E c-v > E g , an Auger process occurs, which is non-radiative recombination of the core hole with the electron from the valence band.…”