从能量景观和组合学出发的薄同质单层滑动与堆叠
Sliding and stacking thin homo-monolayers from energy landscapes and combinatorics
浏览论文内容
中文总结 AI 辅助
本文通过密度泛函理论与组合方法，识别SnSe堆叠的基态和亚稳态，提出可预测任意同质单层堆叠构型的通用框架，并解释实验非线性光学响应。
中文摘要 AI 辅助
结构决定功能：了解相同单层堆叠和滑动的所有可能方式，能够设计层状材料中的非线性光学响应和铁电性等功能。此外，越来越多的实验证据表明，少层和块体样品中的堆叠构型存在差异。为示例堆叠任意单层的核心概念，首先利用密度泛函理论识别了非莫尔SnSe堆叠的基态和亚稳态，并用于验证一种“分而治之”的组合方法，该方法可确定具有任意数量相同单层的材料中最可能的堆叠构型。少数点群即可涵盖所有可能的堆叠，这解释了实验中的二次谐波光学响应。尽管可用数据粒度有限，仍研究了有限温度效应。这一综合框架易于推广，可为任意亚稳态少同质单层堆叠提供预测性描述。
英文摘要
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.
发表机构
- University of Arkansas（阿肯色大学）
- Universidad Politécnica de Tapachula（塔帕丘拉理工大学）
- Centro de Investigaciones en Optica, A.C.（光学研究中心）
机构由 AI 辅助整理，请以论文原文为准。
