Breaking the Efficiency–Quality Tradeoff via Temperature–Velocity Co-Optimization: Multiscale Calculations and Experimental Study of Epitaxial Growth of Iridium on MgO(100)
Year: 2025
Type: article
Abstract: The precise control of thermal–kinetic parameters governs epitaxial perfection in functional oxide heterostructures. Herein, using Iridium/MgO(100) as a model system, the traditional “low-speed/high-temperature” paradigm is revolutionized through the combination of ab initio calculations, multiscale simulations, and subsequent deposition experiments. First-principles modeling reveals the mechanisms of Volmer–Weber (VW, island growth mode) nucleation at low coverage and Stranski–Krastanov (SK, layer-plus-island growth) transitions driven by interface metallization, stress release, and energy reduction, which facilitates coherent monolayer formation by lowering the energy barrier by ~34%. Molecular dynamics simulations demonstrate that the strategic co-optimization of substrate temperature (Tsub) and deposition rate (Vdep) induces an abrupt cliff-like drop in mosaic spread. Experimental validations confirm that this T-V synergy achieves unprecedented interfacial coherence, whereby AFM roughness reaches 0.34 nm (RMS) and the XRC-FWHM of 0.13° approaches single-crystal benchmarks. Notably, our novel “accelerated heteroepitaxy” protocol reduces growth time without compromising quality, addressing the efficiency–quality paradox in industrial-scale diamond substrate fabrication. These findings establish universal thermal–kinetic design principles applicable to refractory metal/oxide heterostructures for next-generation quantum sensors and high-power electronic devices.
Source: Crystals
Authors: Yang Wang, Junhao Chen, Shilin Yang, Jiaqi Zhu
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,534
OpenAlex ID: W4411436903