First-principle study of electronic structures and optical properties of chromium and carbon co-doped anatase TiO2 |
| |
| Affiliation: | 1. College of New Energy and Electronic Engineering, Yancheng Teachers University, Yancheng 224002, China;2. Laboratory of Solid State Microstructures and Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China;3. Institute for Advanced Materials, Hubei Normal University, Huangshi 435002, China;1. Laboratoire de Photovoltaϊque, Centre de Recherches et des Technologies de l’Energie, Technopole de Borj-Cédria, BP 95, Hammam-lif, 2050, Tunis, Tunisia;2. Aix-Marseille Université, CINAM, Campus de Luminy Case 913, 13288, Marseille, France;1. College of Environment & Resource Sciences, Zhejiang University, Hangzhou 310058, PR China;2. College of Quality & Safety Engineering, Department of Environment Engineering, China Jiliang University, Hangzhou 310018, PR China;1. Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai, 400094, India;2. Variable Energy Cyclotron Centre, 1/AF Bidhannagar, Kolkata, 700064, India;3. Department of Physics, School of Physical Sciences, Sikkim University, Gangtok, 737102, India;1. Institute of Solid State Physics, University of Latvia, Riga, Latvia;2. Department of Theoretical Chemistry, University of Duisburg-Essen, Germany;3. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Science, Moscow, Russia |
| |
| Abstract: | The band structure, density of states, electron density difference, and optical properties of Cr and C co-doped anatase TiO2 are studied using first principles calculations under the framework of the density functional theory. We mainly discuss three possible Cr–C adjacent co-doped configurations, where one Cr atom and one C atom substitute for one Ti atom and O atom respectively. The band structures show that the sub-bands induced mainly by C-2p state and Cr-3d state narrow the effective band gap down to ~0.86 eV and ~1.19 eV for different doped configurations. Doped Cr and C ion have different degree polarization, which will promote the electrons and holes separating. The calculated optical absorption spectrum exhibits shifts of the absorption edges of the three Cr–C co-doped TiO2 samples towards the visible light region. |
| |
| Keywords: | Cr-C codoping Electronic structure Optical properties |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
