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First-principles study on the electronic properties of BaCu _2S_2

机译：BaCu _2S_2电子性质的第一性原理研究

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Using the pseudopotential plane-wave method under the density functional theory (DFT), the electronic properties of BaCu_2S_2 in α and β phases are calculated. The result shows that the bottom conduction band is mainly made of Ba 5d state, while the upper valence band is formed by S 3p and Cu 4d states, but both of them for β-BaCu _2S_2 are wider than those for α-BaCu _2S_2. The electron and hole effective masses for BaCu _2S_2 are also analyzed in detail. It is found that β-BaCu_2S_2 has very small hole effective masses, which implies that β-BaCu_2S_2 may possess a high hole mobility. Moreover, its hole effective masses are extremely anisotropic along ab plane and c axis. These properties are helpful to enhance its Seebeck coefficient, and means that β-BaCu_2S_2 could be a good candidate of thermoelectric materials.
机译：利用密度泛函理论（DFT）下的准势平面波方法，计算了BaCu_2S_2在α和β相中的电子性质。结果表明，底部导带主要由Ba 5d态构成，而上部价带由S 3p和Cu 4d态构成，但β-BaCu_2S_2的导带均宽于α-BaCu_2S_2的导带。还详细分析了BaCu _2S_2的电子和空穴有效质量。发现β-BaCu_2S_2具有非常小的空穴有效质量，这意味着β-BaCu_2S_2可以具有高的空穴迁移率。此外，其空穴有效质量沿ab平面和c轴具有极大的各向异性。这些性质有助于提高其塞贝克系数，意味着β-BaCu_2S_2可以成为热电材料的良好候选者。

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