Sliding and stacking thin homo-monolayers from energy landscapes and combinatorics
Abstract
Structure leads to function: Knowing all possible ways to stack and slide identical monolayers enables the design of functionalities such as nonlinear optical responses and ferroelectricity in layered materials. Besides, mounting experimental evidence points to differing stacking configurations in few-monolayer and bulk samples. To exemplify the core concepts for stacking arbitrary monolayers, ground-state and metastable non-moiré SnSe stacks were first identified using density functional theory and employed to validate a ``divide and conquer'' combinatoral approach for determining the most probable stacking configurations in materials with an arbitrary number of identical monolayers. A small number of point groups accounts for all possible stacks, which explains experimental second-harmonic optical responses. Finite-temperature effects are also studied despite the granularity of available data. This comprehensive framework readily generalizes to provide a predictive description of arbitrary metastable few-homomonolayer stacks.
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BibTeX
@misc{mella2026sliding,
title = {{Sliding and stacking thin homo-monolayers from energy landscapes and combinatorics}},
author = {Jose D. Mella and Jose Luis Cabellos and Bernardo S. Mendoza and Salvador Barraza-Lopez},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.05363},
eprint = {2610.05363},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.05363},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Sliding and stacking thin homo-monolayers from energy landscapes and combinatorics
AU - Jose D. Mella
AU - Jose Luis Cabellos
AU - Bernardo S. Mendoza
AU - Salvador Barraza-Lopez
PY - 2026
DA - 2026/10/04
PB - arXiv
DO - 10.48550/arxiv.2610.05363
UR - https://arxiv.org/abs/2610.05363
AB - Structure leads to function: Knowing all possible ways to stack and slide identical monolayers enables the design of functionalities such as nonlinear optical responses and ferroelectricity in layered materials. Besides, mounting experimental evidence points to differing stacking configurations in few-monolayer and bulk samples. To exemplify the core concepts for stacking arbitrary monolayers, ground-state and metastable non-moiré SnSe stacks were first identified using density functional theory and employed to validate a ``divide and conquer'' combinatoral approach for determining the most probable stacking configurations in materials with an arbitrary number of identical monolayers. A small number of point groups accounts for all possible stacks, which explains experimental second-harmonic optical responses. Finite-temperature effects are also studied despite the granularity of available data. This comprehensive framework readily generalizes to provide a predictive description of arbitrary metastable few-homomonolayer stacks.
ER -