Green-photoluminescence material Zn4B6O13: Ce3+, Tb3+ was first synthesized by spread method of high temperature and solid state reaction, which is cubic crystal system with lattice parameters: a(0) = 0.7472 nm, V = 0...Green-photoluminescence material Zn4B6O13: Ce3+, Tb3+ was first synthesized by spread method of high temperature and solid state reaction, which is cubic crystal system with lattice parameters: a(0) = 0.7472 nm, V = 0.4172 nm(3), and structural properties are investigated by XRD. The excitation and emission band of Ce3+ ion single-doped in Zn4B6O13 transfer longer spectra 2.38 similar to 4.94 kk than in other matrices. Emission band of Ce3+ ion better overlaps with the F-7(6)-->(5)G(2),D-5(1),H-5(7) absorption band of Tb3+. It shows that emission of Tb3+ ion is sensitized by Ce3+. In Zn4B6O13:Ce3+, Tb3+, it is due to the energy transfer mechanism, resonance transfer of electric multipolar interaction of the dipole-dipole between Ce3+-->Ce3+ and Ce3+-->Tb3+. The color coordinates of Zn4B6O13: X 0.281, gamma = 0.619. The mean diameter of the particles is 0.23 mum.展开更多
The hydrostatic-pressure-dependent mechanical stability and optoelectronic behavior of Zn_4B_6O_（13）（ZBO） are calculated using the exchange-correlation functional Perdew–Burke–Ernzerhof generalized gradient appr...The hydrostatic-pressure-dependent mechanical stability and optoelectronic behavior of Zn_4B_6O_（13）（ZBO） are calculated using the exchange-correlation functional Perdew–Burke–Ernzerhof generalized gradient approximation and the hybrid functional PBE0 based on density functional theory. The calculated and experimental unit cell volumes and Vickers hardness of ZBO at zero pressure agree well. ZBO is mechanically stable under the critical pressure of 52.98 GPa according to the generalized stability criteria. Furthermore, Young＇s modulus and Vickers hardness decrease with increasing hydrostatic pressure. The strength and type of ZBO bonds are investigated by population and electron density difference. The electronic structure at zero pressure reveals that ZBO is an indirect band gap semiconductor, and the calculated 5.62-e V bandgap coincides well with the 5.73-e V experimental value, highlighting the success of the hybrid functional PBE0 calculations of electronic properties. The band gap almost increases as a second-order polynomial of pressure, and the indirect nature does not change with the applied external pressure. The optical reflectivity and absorption coefficient show that ZBO is an excellent ultraviolet photodetector. Our calculation results suggest that the elastic and optical properties of ZBO are highly stable over a wide pressure range.展开更多
文摘Green-photoluminescence material Zn4B6O13: Ce3+, Tb3+ was first synthesized by spread method of high temperature and solid state reaction, which is cubic crystal system with lattice parameters: a(0) = 0.7472 nm, V = 0.4172 nm(3), and structural properties are investigated by XRD. The excitation and emission band of Ce3+ ion single-doped in Zn4B6O13 transfer longer spectra 2.38 similar to 4.94 kk than in other matrices. Emission band of Ce3+ ion better overlaps with the F-7(6)-->(5)G(2),D-5(1),H-5(7) absorption band of Tb3+. It shows that emission of Tb3+ ion is sensitized by Ce3+. In Zn4B6O13:Ce3+, Tb3+, it is due to the energy transfer mechanism, resonance transfer of electric multipolar interaction of the dipole-dipole between Ce3+-->Ce3+ and Ce3+-->Tb3+. The color coordinates of Zn4B6O13: X 0.281, gamma = 0.619. The mean diameter of the particles is 0.23 mum.
基金Project supported by the National Natural Science Foundation of China(Grant No.51171156)
文摘The hydrostatic-pressure-dependent mechanical stability and optoelectronic behavior of Zn_4B_6O_（13）（ZBO） are calculated using the exchange-correlation functional Perdew–Burke–Ernzerhof generalized gradient approximation and the hybrid functional PBE0 based on density functional theory. The calculated and experimental unit cell volumes and Vickers hardness of ZBO at zero pressure agree well. ZBO is mechanically stable under the critical pressure of 52.98 GPa according to the generalized stability criteria. Furthermore, Young＇s modulus and Vickers hardness decrease with increasing hydrostatic pressure. The strength and type of ZBO bonds are investigated by population and electron density difference. The electronic structure at zero pressure reveals that ZBO is an indirect band gap semiconductor, and the calculated 5.62-e V bandgap coincides well with the 5.73-e V experimental value, highlighting the success of the hybrid functional PBE0 calculations of electronic properties. The band gap almost increases as a second-order polynomial of pressure, and the indirect nature does not change with the applied external pressure. The optical reflectivity and absorption coefficient show that ZBO is an excellent ultraviolet photodetector. Our calculation results suggest that the elastic and optical properties of ZBO are highly stable over a wide pressure range.
