Band Unfolding in Finite Nanostructures: Visualizing Dirac, Spin–Valley, and Rashba Features
學年 114
學期 1
出版（發表）日期 2025-12-10
作品名稱 Band Unfolding in Finite Nanostructures: Visualizing Dirac, Spin–Valley, and Rashba Features
作品名稱（其他語言）
著者 Naoya Yamaguchi; Sefty Yunitasari; Wardah Amalia; Chi-Cheng Lee; Taisuke Ozaki; Fumiyuki Ishii
單位
出版者
著錄名稱、卷期、頁數 Nano Lett 25(51), p.17725−17732
摘要 Nanomaterials possess unique electronic properties distinct from bulk systems, and spatially resolved techniques such as nano-ARPES now allow for local band structure measurements at the nanoscale. However, theoretical tools for interpreting band dispersion in finite, aperiodic systems remain limited. Here, we propose a "giant molecule band unfolding" (GMBU) procedure that enables the extraction of band dispersion from molecular orbital levels of finite systems without assuming periodic boundary conditions. Using first-principles calculations for graphene, tungsten disulfide, and bismuth/silver surface alloy nanoflakes, we successfully reproduced the characteristic band structures of Dirac cones, spin-valley locking, and Rashba spin splitting, respectively. Our spin-resolved formulation visualizes spin textures and provides an efficient framework for analyzing spintronic and valleytronic properties. GMBU enabled visualization of band dispersion, even when nanoflakes were bent. The method bridges discrete and continuous electronic descriptions and is applicable across dimensionalities and symmetry classes, offering new possibilities for understanding and designing functional nanoscale materials.
關鍵字 band dispersion; bent flake; first-principles calculation; graphene flake; spin splitting; tungsten disulfide flake
語言 en_US
ISSN 1530-6984; 1530-6992
期刊性質 國外
收錄於 SCI
產學合作
通訊作者
審稿制度 是
國別 USA
公開徵稿
出版型式 ,電子版
相關連結

機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/128339 )

SDGS 產業創新與基礎設施