caa a22 4500 605511926 CHVBK 20210128100653.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00894-015-2596-2 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2596-2 Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis [Elektronische Daten] [Fang Wang, Kun Cao, Yi Wu, Greta Patzke, Ying Zhou] The effect of N doping on the crystal structure, electronic, and optical properties of α-Bi2O3 and β-Bi2O3 has been studied in detail based with first principle calculations. The crystallographic features of Bi2O3 polymorphs are not substantially changed through N doping, whereas charge transfer from Bi to N results in large variations of charge density distribution. N-doped β-Bi2O3 exhibits improved thermal stability due to stronger Bi-N covalent bonds and lower defect formation energy, and the convenient preparative access agrees well with experimental observations. Calculated band structures and optical properties indicate that N doping does not induce major band gap narrowing, but leads to the presence of isolated bands above the VBM induced by N 2p for both α-Bi2O3 and β-Bi2O3 which induce large red-shifts of their visible light absoprtion properties. These isolated bands act as acceptor levels and facilitate electron transition under visible light illumination through introduction of steps between VB and CB, thereby rendering the materials quite promising for photocatalytic applications. Springer-Verlag Berlin Heidelberg, 2015 First-principle calculations nationallicence N-doped Bi2O3 nationallicence Photocatalytsts nationallicence Wang Fang State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, 610500, Chengdu, China aut Cao Kun The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, 610500, Chengdu, China aut Wu Yi The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, 610500, Chengdu, China aut Patzke Greta Department of Chemistry, University of Zurich, 8057, Zurich, Switzerland aut Zhou Ying State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, 610500, Chengdu, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-8 1610-2940 21:3<1 2015 21 894 https://doi.org/10.1007/s00894-015-2596-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2596-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wang Fang State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, 610500, Chengdu, China aut NATIONALLICENCE 700 1- Cao Kun The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, 610500, Chengdu, China aut NATIONALLICENCE 700 1- Wu Yi The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, 610500, Chengdu, China aut NATIONALLICENCE 700 1- Patzke Greta Department of Chemistry, University of Zurich, 8057, Zurich, Switzerland aut NATIONALLICENCE 700 1- Zhou Ying State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, 610500, Chengdu, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-8 1610-2940 21:3<1 2015 21 894