Study on structure and properties of transition metal doped BiF3 by first-principles |
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| Affiliation: | 1. Ningbo Institute of Material Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, PR China;2. Faculty of Information Science and Engineering, Ningbo University, Ningbo 315201, PR China;3. Ningbo Key Laboratory of Silicon and Organic Thin Film Optoelectronic Technologies, Ningbo 315201, PR China |
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| Abstract: | Structure and physical properties of BiF3 doped with M=Cr, Cu, Fe, Mn, Ni, Ti, V and Co are calculated by the DFT+U method. Effect of metal doping on the electronic structure and optical response of host materials BiF3 is investigated systematically. New energy levels are formed and located within the band gap, which could decrease the recombination rate of e−/h+ pairs. Furthermore, transition metal doping extends the optical absorption of BiF3 to the visible spectral region. |
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| Keywords: | DFT+U Transition metal doping Band structure Optical absorption |
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