Change of Electrical and Transport Properties of Nickel Oxide by Carrier Concentration and Temperature through First-Principle Calculations

Shah, Nayem Md. Reza; Yeo, Chang-Dong; Choi, Minyeong; Hong, Yang-Ki; You, Jeong H.

doi:10.1007/s41871-023-00215-4

Change of Electrical and Transport Properties of Nickel Oxide by Carrier Concentration and Temperature through First-Principle Calculations

Journal Article · Sat Oct 07 00:00:00 EDT 2023 · Nanomanufacturing and Metrology

DOI:https://doi.org/10.1007/s41871-023-00215-4· OSTI ID:2007988

Shah, Nayem Md. Reza; ; Choi, Minyeong; Hong, Yang-Ki; You, Jeong H.

Abstract

Nickel is typically used as one of the main components in electrical contact devices or connectors. Nickel oxide (NiO) is usually formed on the surfaces of electrodes and can negatively impact system performance by introducing electrical contact resistance. The thermal, electrical, and transport properties of NiO, as a Mott insulator or a p-type semiconductor, can be altered by operating and environmental conditions such as temperature and stress/strain by contact. In this study, we investigate the fundamental material properties of NiO through the first-principle calculations. First, we obtain and compare the lattice parameter, magnetic moment, and electronic structure for NiO via the WIEN2K simulations with four different potentials (i.e., GGA, GGA + U, LSDA, and LSDA + U). Then, using the WIEN2K simulation results with LSDA + U potential that produces a highly accurate bandgap for NiO, we calculate the electrical conductivity and electrical part of the thermal conductivity of nickel and NiO as a function of temperature and carrier concentration through the BoltzTraP simulations. Systematic simulation results revealed that the electrical conductivity relative to the relaxation time for NiO increases with the carrier concentration, while it shows a slightly decreasing trend with temperature under a fixed carrier concentration. By contrast, the electrical part of the thermal conductivity shows an increasing trend considering carrier concentration and temperature.

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Sponsoring Organization:: USDOE

OSTI ID:: 2007988

Journal Information:: Nanomanufacturing and Metrology, Journal Name: Nanomanufacturing and Metrology Journal Issue: 1 Vol. 6; ISSN 2520-811X

Publisher:: Springer Science + Business MediaCopyright Statement

Country of Publication:: Country unknown/Code not available

Language:: English

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