Interface Engineering and Electric Contact Design of van der Waals Goldene/As2C3 Heterostructure for Flexible Electronics

Abstract

Two-dimensional metal-semiconductor (MS) heterostructures have attracted significant attention due to their tunable interfacial properties, which are critical for enhancing the performance of electronic and optoelectronic devices. In this work, first-principles calculations are employed to investigate the structural, electronic, mechanical, and interfacial contact properties of the MS heterostructure formed between two-dimensional (2D) metallic Goldene and 2D semiconducting As₂C₃, as well as the tunability of contact characteristics under applied electric gating and vertical strain. Our results reveal that the MS Goldene/As₂C₃ heterostructure is energetically favorable and exhibits thermal, dynamic, and mechanical stability. Furthermore, the formation of the Goldene/As₂C₃ heterostructure results in enhanced elastic constants and Young's modulus compared to the isolated monolayers. Furthermore, the Goldene/As₂C₃ heterostructure exhibits the formation of the p-type Schottky contact and possesses a low contact-specific resistivity, suggesting a promising potential for high-performance device integration. Importantly, the contact type can be reversibly modulated: Under negative electric fields, a transition from p-type to n-type ShC is observed, while strong positive gating induces an Ohmic contact. A similar transition is achieved by varying the interlayer distance, further underscoring the role of interfacial engineering. These findings uncover the versatile and tunable nature of the Goldene/As₂C₃ heterostructure and highlight its promise for next-generation flexible nanoelectronic and optoelectronic applications.