解析限域外延生长的单层NbSe2的界面力学图景

中文摘要 AI 辅助

限域外延作为一种新型方法，近来已被用于可控生长高质量的单层二维（2D）材料，但其机制理解目前仅局限于对核的吸附和扩散势垒的分析。本文发现，范德华（vdW）限域不仅会影响核在限域衬底上的特定吸附与扩散，还会诱导与界面原子力的强耦合。借助人工智能（AI）辅助的密度泛函理论（DFT）计算，本文研究了在c面蓝宝石与六方氮化硼（h-BN）之间生长的单层NbSe2的原子运动如何与vdW限域耦合。计算得到的力-电子图景显示，Nb和Se分别受到+0.070和-0.04 eV/埃的大力，导致单胞界面相互作用能量最高达2.4 eV，与类似衬底上已报道的吸附和扩散能量相当。结果表明，界面力学或可解释限域外延的成功，研究结论提示，调控界面力学及相关vdW机械化学，有望成为高通量、高质量材料合成的有前景途径。

英文摘要

Confined epitaxy has recently emerged as a novel methodology for controlled growth of high-quality monolayer two-dimensional (2D) materials. However, mechanistic understanding remains limited to analysing nucleus adsorption and diffusion barriers. Here, I discover that van der Waals (vdW) confinement not only affects the specific adsorption and diffusion of nuclei on confined substrates but also induces strong coupling to atomic forces at the interface. Using artificial intelligence (AI) assisted density functional theory (DFT) calculations, I study how vdW confinement couples to the atomic motion of monolayer NbSe2 grown between c-plane sapphire and hexagonal boron nitride (h-BN). The calculated force-electronic landscape yields large mechanical forces of +0.070 and -0.04 eV per Angstrom on Nb and Se, respectively, giving rise to a unit-cell interfacial interaction energy up to 2.4 eV, comparable to reported adsorption and diffusion energies on similar substrates. The results indicate that interfacial mechanics may explain the success of confined epitaxy. The findings suggest that tuning interfacial mechanics, and related vdW mechanochemistry, could be a promising route to high-throughput, high-quality materials synthesis.

发表机构

• Eindhoven University of Technology（埃因霍温理工大学）

机构由 AI 辅助整理，请以论文原文为准。