Resolving the interfacial mechanical landscape of monolayer NbSe2 grown by confined epitaxy
Abstract
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.
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BibTeX
@misc{wang2026resolving,
title = {{Resolving the interfacial mechanical landscape of monolayer NbSe2 grown by confined epitaxy}},
author = {Ye Wang},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.10725},
eprint = {2610.10725},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.10725},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Resolving the interfacial mechanical landscape of monolayer NbSe2 grown by confined epitaxy
AU - Ye Wang
PY - 2026
DA - 2026/10/07
PB - arXiv
DO - 10.48550/arxiv.2610.10725
UR - https://arxiv.org/abs/2610.10725
AB - 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.
ER -