Investigating Polaron Formation in Anatase and Brookite TiO2 by Density Functional Theory with Hybrid-Functional and DFT + U Methods

• Jeffrey Roshan De Lile,
• Sung Gu Kang,
• Young-A Son,
• Seung Geol Lee

Affiliations

Jeffrey Roshan De Lile

Department of Organic Material Science and Engineering, Pusan National University, Busan, Republic of Korea

Sung Gu Kang

School of Chemical Engineering, University of Ulsan, Ulsan, Republic of Korea

Young-A Son

Department of Advanced Organic Materials Engineering, Chungnam National University, Daejeon, Republic of Korea

Seung Geol Lee

Department of Organic Material Science and Engineering, Pusan National University, Busan, Republic of Korea