Abstract Using ab initio calculations, we have investigated the electronic properties of the bidimensional ferroelectric heterostructure In2Se3/Bi2Se3. Depending on the direction of the polarization vector of the In2Se3 layer, we found that the In2Se3/Bi2Se3 heterostructure can have either a direct or an indirect bandgap, with values of 0.67 or 1.00 eV obtained with the GW approximation. Also this material presents a type II band alignment and appears to be a promising system for electron-hole separation. Finally, we found that an external electric field can be used to control not only the electronic gap but also the band offsets and the type of band alignment, which is very promising for certain applications in electronic and optoelectronic.

中文翻译：

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铁电异质结构 In2Se3/Bi2Se3 电子特性的从头算研究

摘要 使用 ab initio 计算，我们研究了二维铁电异质结构 In2Se3/Bi2Se3 的电子特性。根据 In2Se3 层偏振矢量的方向，我们发现 In2Se3/Bi2Se3 异质结构可以具有直接或间接带隙，GW 近似值分别为 0.67 或 1.00 eV。此外，这种材料呈现出 II 型能带排列，似乎是一种很有前途的电子-空穴分离系统。最后，我们发现外部电场不仅可以控制电子间隙，还可以控制带偏移和带对齐的类型，这对于电子和光电子的某些应用非常有前景。