Goldene: A promising electrode for achieving ultra-low Schottky contact in metal–semiconductor Goldene/MX2 (M = Mo, W; X = S, Se) heterostructure

A groundbreaking discovery of a novel 2D material, known as Goldene (Kashiwaya et al., 2024), has opened up new avenues for future research and discoveries of novel 2D materials. Herein, for the first time, we design novel metal–semiconductor heterojunctions between the novel metallic Goldene and 2D MX2 (M = Mo, W; X = S, Se) semiconductors using first-principles calculations and investigate their electronic properties and contact behavior. Our results demonstrate that replacing the Au(111) surface by Goldene monolayer induces not only the transformation from p-type to n-type Schottky contact, but also leads to a significant reduction in the Schottky barrier heights. In the Goldene/Mo(W)S2 heterojunction, the n-type Schottky contact is well preserved, whereas in the Goldene/Mo(W)Se2 heterojunction, the p-type to n-type transformation is observed. A significant reduction in the Schottky barrier height to 0.06 eV is observed in the Goldene/MoS2 heterojunction. Furthermore, the tunneling specific resistivity of the Goldene/MX2 heterojunctions is as low as in order of 10−10 Ωcm2. Our findings confirm that the Goldene can be considered as an effective electrode for the integration with the MX2 semiconductors, paving the way for next-generation electronic devices with high charge injection efficiency.