【摘 要】
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This paper used CASTEP which is based on density function theory to calculate the structure,cohesive energy,atomic population,bond population,density of ele
【机 构】
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Yanshan University,Qinhuangdao City,Hebei Province,Hebei Street 438,066004
【出 处】
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第八届中国功能玻璃学术研讨会暨新型光电子材料国际论坛
论文部分内容阅读
This paper used CASTEP which is based on density function theory to calculate the structure,cohesive energy,atomic population,bond population,density of electronic and optical properties of β-NaYF4,β-NaLuF4 and β-NaYbF4.The results show that the energy state of β-NaLuF4 is the most stable,because the covalent combination in β-NaLuF4 is stronger than other two systems.The absorption and reflectivity of β-NaLuF4 in infrared light are both lower.We compared the spectrums under the laser of 1550nim and 980nm respectively.The mechanisms of upconversion by multiphoton and energy transfer processes are interpreted and explained.And the 1550nm excited emission of β-NaLuF4 centered at 807nm is stronger than other two compounds,which wavelength is utilized efficiently for solar cell.According to this,β-NaLuF4 is recognized as the best matrix of up-conversion materials among β-NaYF4,β-NaLuF4 and β-NaYbF4.
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