Abstract Based on the first principles calculations, we have systematically investigated the electronic structures of Cu2Si/C2N van der Waals (vdW) heterostructures. We discovered that the electronic structures of Cu2Si and C2N monolayers are preserved in Cu2Si/C2N vdW heterostructures. There is a transition from the n-type Schottky contact to Ohmic contact when the interfacial distance decreases from 4.4 to 2.7 A, which indicates that the Schottky barrier can be tuned effectively by the interfacial distance. Meanwhile, we find that the carrier concentration between the Cu2Si and C2N interfaces in the vdW heterostructures can be tuned. These findings suggest that the Cu2Si/C2N vdW heterostructure is a promising candidate for application in future nanoelectronics and optoelectronics devices.

中文翻译：

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Cu2Si/C2N范德华异质结构中电子特性和肖特基势垒的第一性原理研究

摘要 基于第一性原理计算，我们系统地研究了 Cu2Si/C2N 范德华 (vdW) 异质结构的电子结构。我们发现 Cu2Si 和 C2N 单层的电子结构保留在 Cu2Si/C2N vdW 异质结构中。当界面距离从 4.4 A 减小到 2.7 A 时，从 n 型肖特基接触过渡到欧姆接触，这表明肖特基势垒可以通过界面距离进行有效调整。同时，我们发现 vdW 异质结构中 Cu2Si 和 C2N 界面之间的载流子浓度可以调整。这些发现表明，Cu2Si/C2N vdW 异质结构是未来纳米电子和光电子器件应用的有希望的候选者。