Nguyen Chuong V, Truong Pham T, Duc Le M, Phuc Huynh V, Hieu Nguyen V, Linh Tran P T, Hiep Nguyen T, Nguyen Cuong Q, Hieu Nguyen N
Department of Materials Science and Engineering, Le Quy Don Technical University, Hanoi 100000, Vietnam.
Division of Physics, School of Education, Dong Thap University, Dong Thap 870000, Vietnam.
Langmuir. 2025 Aug 19;41(32):21768-21779. doi: 10.1021/acs.langmuir.5c02779. Epub 2025 Aug 4.
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 AsC, as well as the tunability of contact characteristics under applied electric gating and vertical strain. Our results reveal that the MS Goldene/AsC heterostructure is energetically favorable and exhibits thermal, dynamic, and mechanical stability. Furthermore, the formation of the Goldene/AsC heterostructure results in enhanced elastic constants and Young's modulus compared to the isolated monolayers. Furthermore, the Goldene/AsC heterostructure exhibits the formation of the -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 -type to -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/AsC heterostructure and highlight its promise for next-generation flexible nanoelectronic and optoelectronic applications.
二维金属-半导体（MS）异质结构因其可调节的界面特性而备受关注，这些特性对于提高电子和光电器件的性能至关重要。在这项工作中，采用第一性原理计算来研究二维（2D）金属性金烯（Goldene）和二维半导体性碳化砷（AsC）之间形成的MS异质结构的结构、电子、力学和界面接触特性，以及在施加电场和垂直应变下接触特性的可调性。我们的结果表明，MS金烯/AsC异质结构在能量上是有利的，并且表现出热稳定性、动力学稳定性和力学稳定性。此外，与孤立的单分子层相比，金烯/AsC异质结构的形成导致弹性常数和杨氏模量增强。此外，金烯/AsC异质结构表现出n型肖特基接触的形成，并且具有低的接触电阻率，这表明其在高性能器件集成方面具有广阔的潜力。重要的是，接触类型可以可逆地调制：在负电场下，观察到从n型到p型肖特基接触（ShC）的转变，而强正栅极诱导欧姆接触。通过改变层间距离也可以实现类似的转变，这进一步强调了界面工程的作用。这些发现揭示了金烯/AsC异质结构的多功能性和可调性，并突出了其在下一代柔性纳米电子和光电子应用中的前景。
