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Condens. Matter 2018, 3(4), 46;

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

Department of Electronics and Communication Engineering, CVR College of Engineering, Hyderabad 501510, India
Department of Applied Engineering and Technology, California University of Pennsylvania, California, PA 15419, USA
Department of Electrical and Computer Engineering, Youngstown State University, Youngstown, OH 44555, USA
Author to whom correspondence should be addressed.
Received: 21 October 2018 / Revised: 1 December 2018 / Accepted: 6 December 2018 / Published: 7 December 2018
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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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