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首页> 外文期刊>Optical and Quantum Electronics >A computational investigation of electronic, optical, and polaron properties and upper light yield prediction of new self-activated scintillator Tl2ZrCl6 using polaron and simple phenomenological models
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A computational investigation of electronic, optical, and polaron properties and upper light yield prediction of new self-activated scintillator Tl2ZrCl6 using polaron and simple phenomenological models

机译：A computational investigation of electronic, optical, and polaron properties and upper light yield prediction of new self-activated scintillator Tl2ZrCl6 using polaron and simple phenomenological models

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We investigated, using DFT calculations, the electronic, optical, polaron properties and estimate the upper light yield of Tl2ZrCl6 material. The DFT calculations were performed with GGA+mBJ and GGA+mBJ+SOC approximations to obtain precise electronic, optical and polaron properties. The calculated results showed that Tl2ZrCl6 has localized valence and narrow discrete conduction bands with many sharp peaks and low dispersion which reflects the heavier effective mass of electron at CBM, 4.63 m(e) , in comparison with that of hole at VBM, 1.05 m(e) . Indirect band gap energy of 4.30 eV was observed and which is close to the experimental value, 4.22 eV. Additionally, in the emission range, this material exhibited a high transmittance rate of around 90 which is an advantage of the scintillation properties. Following DFT calculations, polaron properties and also the temperature-dependence of polaron mobility and relaxation time were calculated by solving the Feynman polaron model, variationally, with the free-energies minimization. The obtained results showed that Tl2ZrCl6 has a large electron (hole)-phonon coupling, a(e) = 8.55 (a(h )= 4.1) , leading to large polaron mass, small relaxation time, high scattering rate and low electron (hole) mobility of 0.13 cm(2)V(-1)s(-1 )(4.17 cm(2)V(-1)s(-1)) at room-temperature. Such low mobility has a positive role only in the initial ionization track by increasing the recombination yield. Moreover, using the polaron and simple phenomenological models, the upper light yield was estimated to be 87,757 ph/MeV and 75,187 ph/MeV. Such findings could have important implications for understanding the scintillation behavior of this material to improve its performance as a potential scintillator for gamma-and X-rays detection.

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