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A Computational Study on the Variation of Bandgap Due to Native Defects in Non-Stoichiometric NiO and Pd, Pt Doping in Stoichiometric NiO

1
Department of Electronics and Communication Engineering, CVR College of Engineering, Hyderabad 501510, India
2
Department of Applied Engineering and Technology, California University of Pennsylvania, California, PA 15419, USA
3
Department of Electrical and Computer Engineering, Youngstown State University, Youngstown, OH 44555, USA
*
Author to whom correspondence should be addressed.
Condens. Matter 2018, 3(4), 46; https://doi.org/10.3390/condmat3040046
Received: 21 October 2018 / Revised: 1 December 2018 / Accepted: 6 December 2018 / Published: 7 December 2018
This paper presents a computational study of non-stoichiometric nickel oxide in a 64-cell NiO system to model and validate localized heating effects due to nanosecond laser irradiation. Variation in the Bandgap of NiO is studied as a function of varying concentrations of native defects, ranging from 0 to 25%. It is observed that there is a slight increase in the bandgap from 3.80 eV for stoichiometric NiO to 3.86 eV for Ni-rich NiO and to 3.95 eV for O-rich NiO. It is hence deduced that the experimental laser irradiation leads to simultaneous reduction of Ni2+ ions and the oxidation of NiO as the number of laser pulses increase. As well, a detailed study on the effects of doping nickel family elements, i.e., palladium (Pd) and platinum (Pt), in stoichiometric NiO is presented. A bandgap decrease from 3.8 eV for pure NiO to 2.5 eV for Pd-doping and 2.0 eV for Pt-doping for varying doping concentrations ranging from 0–25% Pd, Pt, respectively, is observed. View Full-Text
Keywords: bandgap; dopants; nickel oxide; palladium; platinum bandgap; dopants; nickel oxide; palladium; platinum
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Itapu, S.; Borra, V.; Mossayebi, F. A Computational Study on the Variation of Bandgap Due to Native Defects in Non-Stoichiometric NiO and Pd, Pt Doping in Stoichiometric NiO. Condens. Matter 2018, 3, 46.

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