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Density functional theory studies on the structural and physical properties of Cu-doped anatase TiO2(101) surface
Institution:1. Department of Mechanical Engineering, Najafabad Branch, Islamic Azad University, Najafabad, Iran;2. Department of Mechanical Engineering, Isfahan University of Technology, Isfahan, Iran;3. Fluid Mechanics, Thermal Engineering and Multiphase Flow Research Lab, Department of Mechanical Engineering, Faculty of Engineering, King Mongkut''s University of Technology Thonburi, Bangmod, Bangkok 10140, Thailand;1. Department of Physics and Astronomy, and Nanoscale Science and Engineering Center, University of Georgia, Athens, GA 30602, USA;2. Science and Technology on Surface Physics and Chemistry Laboratory, PO Box 718-35, Mianyang 621907, China;3. School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China;1. Department of Physics, Tezpur University, Napaam 784028, Assam, India;2. Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati 781039, Assam, India;1. Research Center of Material and Chemical Engineering, School of Material and Chemical Engineering, Tongren University, Tongren, 554300, PR China;2. School of Mathematics and Information Science, Tongren University, Tongren, 554300, PR China;3. State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Science, Lanzhou 730000, PR China;1. Key Laboratory of Recycling and Eco-treatment of Waste Biomass of Zhejiang Province, Zhejiang University of Science and Technology, Hangzhou, 310023, PR China;2. State Key Laboratory of Pulp and Paper Engineering, South China University of Technology, Guangzhou, 510640, PR China;3. State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu, 610054, PR China;4. Laboratoire Réactions et Génie des Procédés, UMR 7274-CNRS, Lorraine University, ENSIC, 1, Rue Grandville BP 20451, 54001, Nancy Cedex, France;5. School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, 510640, PR China;1. School of Science, Walailak University, Nakhon Si Thammarat 80161, Thailand;2. Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand
Abstract:Structure and physical properties of anatase TiO2 (101) surface doped with copper have been studied by using density functional theory. Results show that Cu@Ti and Cu@O systems behave as p and n type semiconductors, respectively. Anatase TiO2 (101) surface exhibits a blue shift in optical absorption spectra compared with pure TiO2 bulk materials. Enhanced photocatalytic activity at wavelength around 400 nm could be contributed by the change in electronic structure.
Keywords:Density functional theory  Surface energy  Optical properties
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