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有限长度纳米带和纳米盘在选定二维材料中的电子与输运性质的第一性原理研究

First Principle Study on Electronic and Transport Properties of Finite-Length Nanoribbons and Nanodiscs for Selected Two-Dimensional Materials.

作者信息

Jafari Mirali, Dyrdał Anna

机构信息

Department of Mesoscopic Physics, ISQI, Faculty of Physics, Adam Mickiewicz University, ul. Uniwersytetu Poznańskiego 2, 61-614 Poznań, Poland.

出版信息

Molecules. 2022 Mar 29;27(7):2228. doi: 10.3390/molecules27072228.

Abstract

Using the density functional theory, we calculate electronic states of various nanoribbons and nanodiscs formed from selected two-dimensional materials, such as graphene, silicene, and hexagonal boron nitride. The main objective of the analysis is a search for zero-energy states in such systems, which is an important issue as their presence indicates certain topological properties associated with chirality. The analysis is also supported by calculating transport properties.

摘要

利用密度泛函理论,我们计算了由选定的二维材料(如石墨烯、硅烯和六方氮化硼)形成的各种纳米带和纳米盘的电子态。分析的主要目的是在这类系统中寻找零能态,这是一个重要问题,因为零能态的存在表明了与手性相关的某些拓扑性质。对输运性质的计算也为该分析提供了支持。

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