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扭曲双层六方氮化硼中准粒子莫尔态的离域化

Delocalization of Quasiparticle Moiré States in Twisted Bilayer hBN.

作者信息

Apelian Arsineh, Canestraight Annabelle, Liu Songyuan, Vlček Vojtěch

机构信息

Materials Department, University of California, Santa Barbara, California 93106-9510, United States.

Department of Chemical Engineering, University of California, Santa Barbara, California 93106-9510, United States.

出版信息

Nano Lett. 2024 Sep 25;24(38):11882-11888. doi: 10.1021/acs.nanolett.4c03030. Epub 2024 Sep 16.

Abstract

Twisted bilayers host many emergent phenomena in which the electronic excitations (quasiparticles, QPs) are closely intertwined with the local stacking order. By inspecting twisted hexagonal boron nitride (t-hBN), we show that nonlocal long-range interactions in large twisted systems cannot be reliably described by the local (high-symmetry) stacking and that the band gap variation (typically associated with the moiré excitonic potential) shows multiple minima with variable depth depending on the twist angle. We investigate twist angles of 2.45°, 2.88°, 3.48°, and 5.09° using the GW approximation together with stochastic compression to analyze the QP state interactions. We find that band-edge QP hybridization is suppressed for intermediate angles that exhibit two distinct local minima in the moiré potential (at AA region and saddle point (SP)) which become degenerate for the largest system (2.45°).

摘要

扭曲双层结构中存在许多涌现现象,其中电子激发(准粒子,QPs)与局部堆叠顺序紧密交织。通过研究扭曲的六方氮化硼(t-hBN),我们表明,大扭曲系统中的非局部长程相互作用不能通过局部(高对称)堆叠可靠地描述,并且带隙变化(通常与莫尔激子势相关)显示出多个深度可变的最小值,这取决于扭曲角。我们使用GW近似结合随机压缩来研究2.45°、2.88°、3.48°和5.09°的扭曲角,以分析QP态相互作用。我们发现,对于在莫尔势中表现出两个不同局部最小值(在AA区域和鞍点(SP))的中间角度,带边QP杂化受到抑制,而对于最大的系统(2.45°),这两个最小值会简并。

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