Ab Initio Study of the Magnetic and Electronic Properties of C6N6 Nanoribbons

被引：0

作者：

Vatankhahan, Adeleh ^{[1
]}

Movlarooy, Tayebeh ^{[2
]}

机构：

[1] Velayat Univ, Fac Basic Sci, Dept Phys, Iranshahr, Iran

[2] Shahrood Univ Technol, Fac Phys, Shahrood, Iran

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2025年 / 125卷 / 08期

关键词：

DFT; electronic properties; optoelectronic; spintronic; the armchair and zigzag C6N6 nanoribbons; GRAPHITIC CARBON NITRIDE; OPTICAL-PROPERTIES; ADSORPTION;

D O I：

10.1002/qua.70027

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The effect of ribbon width and edge shape on the electronic and magnetic properties of C6N6 nanoribbons has been examined using density functional theory (DFT). The results indicate that all the considered C6N6 nanoribbons are energetically stable, and hydrogenation increases their stability while eliminating their magnetic properties. As the ribbon width increases, the energy gap decreases. The findings suggest that the band gap can be tuned by altering the edge shape and ribbon width. Consequently, the studied nanoribbons are promising candidates for optoelectronic and spintronic devices.

引用

页数：8

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