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Insight into the Optoelectronic and Thermoelectric Properties of Mn Doped ZnTe from First Principles Calculation

Department of Physics, Bacha Khan University, Charsadda 24420, KPK, Pakistan
Faculty of Engineering and Applied Sciences, Department of Physics, RIPHAH International University I-14 Campus, Islamabad 44000, Pakistan
Department of Physics, The University of Lahore, Sargodha Campus 40100, Pakistan
Condensed Matter Physics Lab, Department of Physics, The Women University, Multan 66000, Pakistan
Laser Matter Interaction and Nanosciences Lab, Department of physics, University of Agriculture Faisalabad, Faisalabad 38040, Pakistan
Institute of Optoelectronics and Measuring Systems, Electrical Engineering Department, Czestochowa University of Technology, Armii Krajowej 17, 42-201 Czestochowa, Poland
Author to whom correspondence should be addressed.
Crystals 2019, 9(5), 247;
Received: 2 April 2019 / Revised: 23 April 2019 / Accepted: 7 May 2019 / Published: 13 May 2019
(This article belongs to the Special Issue First-Principles Prediction of Structures and Properties in Crystals)
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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. View Full-Text
Keywords: electronic properties; optical properties; thermoelectricity; semiconductors; electrical engineering electronic properties; optical properties; thermoelectricity; semiconductors; electrical engineering

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Khan, W.; Azam, S.; Ullah, I.; Rani, M.; Younus, A.; Irfan, M.; Czaja, P.; Kityk, I.V. Insight into the Optoelectronic and Thermoelectric Properties of Mn Doped ZnTe from First Principles Calculation. Crystals 2019, 9, 247.

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