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

作     者：Nayem Md.Reza Shah Chang‑Dong Yeo Minyeong Choi Yang‑Ki Hong Jeong H.You Nayem Md.Reza Shah;Chang-Dong Yeo;Minyeong Choi;Yang-Ki Hong;Jeong H.You

作者机构：Department of Mechanical EngineeringTexas Tech UniversityLubbockTX 79409USA Department of Electrical and Computer Engineering and Material Science Ph.D.ProgramThe University of AlabamaTuscaloosaAL 35487USA Department of Mechanical EngineeringSchool of EngineeringUniversity of St.ThomasSt.PaulMN 55105USA 

出 版 物：《Nanomanufacturing and Metrology》 (纳米制造与计量（英文）)

年 卷 期：2023年第6卷第4期

页      面：109-118页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：DOE-Sandia National Laboratory, (1964744) U.S. Department of Energy, USDOE National Nuclear Security Administration, NNSA, (DE-NA-0003525) Sandia National Laboratories, SNL University of Alabama, UA 

主　　题：Nickel oxide Magnetic moments Density of states Seebeck coefcient Electrical conductivity 

摘      要：Nickel is typically used as one of the main components in electrical contact devices or *** oxide(NiO)is usually formed on the surfaces of electrodes and can negatively impact system performance by introducing electrical contact *** 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 *** this study,we inves-tigate the fundamental material properties of NiO through the first-principle ***,we obtain and compare the lattice parameter,magnetic moment,and electronic structure for NiO via the WIEN2K simulations with four different poten-tials(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 *** 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 *** contrast,the electrical part of the thermal conductivity shows an increasing trend considering carrier concentration and temperature.