Theoretical studies on the structural, electronic, and optical properties of Cu2CdGeSe4

Li D.; Ling F.; Zhu Z.; Zhang X.

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Theoretical studies on the structural, electronic, and optical properties of Cu2CdGeSe4

机译：Cu2CdGeSe4的结构，电子和光学性质的理论研究

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We investigate the electronic structure for Cu2CdGeSe 4 in stannite structure with the first-principles method. This crystal is the direct band gap compound. In addition, the dielectric function, absorption coefficient, reflectivity, and energy-loss function are studied using the density functional theory within the generalized gradient approximation. We discuss the optical transitions between the valence bands and the conduction bands in the spectra of the imaginary part of the dielectric function at length. We also find a very high absorption coefficient and wide absorption spectrum for this material. The prominent structures in the spectra of reflectivity and energy-loss function are discussed in detail.

机译：我们用第一原理方法研究了锡矿结构中Cu2CdGeSe 4的电子结构。该晶体是直接带隙化合物。另外，在广义梯度近似中，使用密度泛函理论研究了介电函数，吸收系数，反射率和能量损失函数。我们讨论了介电函数虚部在长度上的价带和导带之间的光学跃迁。我们还发现这种材料具有很高的吸收系数和宽的吸收光谱。详细讨论了反射率和能量损失函数光谱中的突出结构。

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《Physica, B. Condensed Matter》 |2011年第17期|共4页
作者
Li D.; Ling F.; Zhu Z.; Zhang X.;
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正文语种 eng
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Density functional theory; Generalized gradient approximation; Stannite;

机译：密度泛函理论;广义梯度近似;锡矿;

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1. Theoretical studies on the structural, electronic, and optical properties of Cu2CdGeSe4 [J] . Li D., Ling F., Zhu Z., Physica, B. Condensed Matter . 2011,第17期

机译：Cu2CdGeSe4的结构，电子和光学性质的理论研究
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Theoretical studies on the structural, electronic, and optical properties of Cu2CdGeSe4

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