Abstract
Using DFT band structure simulations together with semi-classical Boltzmann transport kinetics equations, we have explored the optoelectronic and transport features of MnxZn1−xTe (x = 8% and 16%) crystals. Optimization of the doping and related technological processes it is extremely important for optimization of the technological parameters. The Generalized Gradient Approximation is applied to compute the corresponding band structure parameters. We have applied the Generalized Gradient Approximation Plus U (GGA+U). We have demonstrated that MnxZn1−xTe (x = 8% and 16%) is a direct type band semiconductor with principal energy gap values equal to 2.20 and 2.0 eV for x = 8% and 16%, respectively. The energy gap demonstrates significant decrease with increasing Mn content. Additionally, the origin of the corresponding bands is explored from the electronic density of states. The optical dispersion functions are calculated from the spectra of dielectric function. The theoretical simulations performed unambiguously showed that the titled materials are simultaneously promising optoelectronic and thermoelectric devices. The theoretical simulations performed showed ways for amendment of their transport properties by replacement of particular ions.
Highlights
It is well known that the pure ZnTe, crystals are direct type semiconductors.More importantly, due to specific electronic and phonon features these materials have abundant potential for thermoelectric and optoelectronic applications [1,2,3,4]
ZnTe was doped by different transition metals that caused a huge attention due to their attractive magnetic properties, high fluorescence and structural compatibility with II–VI semiconductors and some essential III–V
Following the reasons presented above in the present work we present studies of the band structure for the ZnTe single crystals doped by Mn using the first principle density-functional theory (DFT) method for the bulk material of Mnx Zn1−x Te (x = 8% and 16%), The results obtained may be very useful for the further materials engineering optimization of the technological doping processes to achieve enhanced optoelectronic and thermoelectric features
Summary
Among a lot of technological approaches for thin-film ZnTe production, like molecular beam epitaxy, thermal vacuum evaporation, vapor phase epitaxy, physical vapor transport, hot wall evaporation, metallic–organic vapor phase epitaxy and electrodeposition [16,17,18,19,20,21,22,23,24,25], it is clear that the only way to amend these methods is knowledge about the principal changes of the hyperfine band structure after doping by 3d elements, and the origin of electronic states. Following the reasons presented above in the present work we present studies of the band structure for the ZnTe single crystals doped by Mn using the first principle DFT method for the bulk material of Mnx Zn1−x Te (x = 8% and 16%), The results obtained may be very useful for the further materials engineering optimization of the technological doping processes to achieve enhanced optoelectronic and thermoelectric features
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