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VIBRATIONAL AND OPTOELECTRONIC PROPERTIES FOR INTERMEDIATE BAND MATERIALS BASED ON SUBSTITUTED CHALCOPYRITES

机译:基于取代的硫氰酸盐的中间带材料的振动和光电性质

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Novel materials for high efficiency photovoltaic solar cell have been study. Their vibrational andoptical properties are the main objective of this work. The materials of interest are based on a chalcopyrite-typesemiconductor (CuGaS_2) with some Gallium atoms substituted by a transition metal atom. The insertion of the metalgives rise to the formation of an isolated band between the valence band and the conduction band of the hostsemiconductor. Here we present a frozen phonon ab-initio density functional theory calculations of the vibrationalproperties of the host chalcopyrite and the substituted alloys. This study can be used to calculate the phononcontribution to the free energy balance of formation and assess their thermodynamic viability. We have also carriedout a study of the optoelectronic properties of these materials such as optical reflectivity and absorption coefficient.We demonstrate that the intermediate band increases the absorption of the material in the main region of the solarspectrum, as desired for photovoltaic applications.
机译:已经研究了用于高效光伏太阳能电池的新型材料。他们的振动和 光学性能是这项工作的主要目标。感兴趣的材料基于黄铜矿型 半导体(CuGaS_2),其中一些镓原子被过渡金属原子取代。金属的插入 在宿主的价带和导带之间形成隔离带 半导体。在这里,我们介绍了振动声子的冻结声子从头算密度函数的理论计算。 黄铜矿和取代合金的性能。这项研究可用于计算声子 对形成的自由能平衡做出贡献,并评估其热力学可行性。我们还进行了 研究了这些材料的光电特性,例如光反射率和吸收系数。 我们证明中间带增加了在太阳能主要区域中材料的吸收 光谱,这是光伏应用所需的。

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