Optical properties of Al-doped CuInSe_2 from the first principle calculation

Tang F.-L.; Zhu Z.-X.; Xue H.-T.; Lu W.-J.; Feng Y.-D.; Wang Z.-M.; Wang Y.

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Optical properties of Al-doped CuInSe_2 from the first principle calculation

机译：铝掺杂CuInSe_2的光学性质

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Two kinds of exchange-correlation functional GGA-PBE and HSE06 were used in the first principle method to calculate the complex dielectric function of CuInSe_2 and CuAlSe_2. Compared with experimental data, GGA-PBE functional cannot properly predict dielectric function, while calculated results by HSE06 quantitatively agree with experimental data. With HSE06 functional, optical properties of CuIn_(1-x)Al_xSe_2 (x=0, 0.25, 0.5, 0.75 and 1) were calculated. As x increases from 0 to 1, within the solar spectrum, the real and the imaginary parts of the dielectric functions reduce, the static dielectric constant decreases from 7 to 5, the absorption coefficient and refractive indices decrease, while the optical band gap increases from 1.07 to 2.61 eV.

机译：在第一原理方法中，使用了两种交换相关函数GGA-PBE和HSE06来计算CuInSe_2和CuAlSe_2的复介电函数。与实验数据相比，GGA-PBE功能无法正确预测介电功能，而HSE06的计算结果与实验数据在数量上吻合。利用HSE06功能，计算了CuIn_（1-x）Al_xSe_2（x = 0、0.25、0.5、0.75和1）的光学性能。当x在太阳光谱中从0增加到1时，介电函数的实部和虚部减小，静态介电常数从7减小到5，吸收系数和折射率减小，而光学带隙从1.07至2.61 eV。

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《Physica, B. Condensed Matter》 |2012年第24期|共5页
作者
Tang F.-L.; Zhu Z.-X.; Xue H.-T.; Lu W.-J.; Feng Y.-D.; Wang Z.-M.; Wang Y.;
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正文语种 eng
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CuInSe; Dielectric function; First principle; Optical properties; Solar cell materials;

机译：CuInSe介电函数第一性原理光学性质太阳能电池材料;

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Optical properties of Al-doped CuInSe_2 from the first principle calculation

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