Preprint Article Version 1 This version is not peer-reviewed

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

Version 1 : Received: 21 October 2018 / Approved: 22 October 2018 / Online: 22 October 2018 (10:02:55 CEST)

A peer-reviewed article of this Preprint also exists.

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. 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.

Journal reference: Condens. Matter 2018, 3, 46
DOI: 10.3390/condmat3040046

Abstract

This paper presents computational study of non-stoichiometric nickel oxide in a 32-cell NiO system to model and validate localized heating effects due to nanosecond laser irradiation. Variation in 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 3.8 eV for stiochiometric 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 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 eV for Pt-doping for varying doping concentrations ranging from 0–25% Pd, Pt respectively is observed.

Subject Areas

bandgap; doping; palladium; platinum; stoichiometric NiO

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