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First-principle Study for Cu-doped NiWO₄ as a p-type Conductive Oxide Candidate
Sangjun Sim(심상준),In Seo Kim(김인서),Jeongmin Lee(이정민),Kimoon Lee(이기문),Bongjae Kim(김봉재) 한국태양에너지학회 2021 한국태양에너지학회 학술대회논문집 Vol.2021 No.5
Nickel tungstate, NiWO<sub>4</sub>, is a rare candidate of transparent conductive oxides, which exhibits p-type conduction behavior. With its band gap of d-d character, doping on a transition metal can effectively tune the transport and optical properties of a system. Using a first-principles calculation, we study the Cu doping effect on the NiWO<sub>4</sub> system and compare our results with recent experimental findings. The system shows robust Mott-type band gap with Ni-d character, which is not disrupted upon Cu doping. The detailed magnetic and electronic ground states including Cu dopant energy level will be discussed based on our calculation results.