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In this paper, Li storage in P-doped borophene nanosheet was stimulated by Density Functional Theory (DFT). Without destroying the nanosheet structure, borophene doped with P atom possessed high binding energy of 3.42 eV. The electronic properties, binding energy, capacity and open-circuit voltage of P-doped borophene were calculated. These results demonstrated that P-doping has a positive effect on the Li storage of borophene nanosheet. Besides, the maximum adsorption number of Li atoms in P-doped borophene is 18, accompanied with an ultra-high theoretical capacity of 1732 mAh/g. [ABSTRACT FROM AUTHOR]

Structure and physical properties of anatase TiO 2 (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 TiO 2 (101) surface exhibits a blue shift in optical absorption spectra compared with pure TiO 2 bulk materials. Enhanced photocatalytic activity at wavelength around 400 nm could be contributed by the change in electronic structure. [ABSTRACT FROM AUTHOR]

Structure and physical properties of BiF 3 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 BiF 3 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 BiF 3 to the visible spectral region. [ABSTRACT FROM AUTHOR]