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锯齿形和扶手椅形石墨烯纳米带的电场可调光学和电学特性研究：一种从头算方法。

Investigation of Electric Field Tunable Optical and Electrical Characteristics of Zigzag and Armchair Graphene Nanoribbons: An Ab Initio Approach.

作者信息

Emir Recep, Tuncsiper Cagatay, Surekci Yamacli Dilek, Yamacli Serhan, Tekin Sezai Alper

机构信息

Department of Electrical-Electronics Engineering, Erciyes University, 38010 Kayseri, Turkey.

Centrade Fulfillment Services Ltd., 35010 Izmir, Turkey.

出版信息

Nanomaterials (Basel). 2024 Sep 4;14(17):1446. doi: 10.3390/nano14171446.

DOI:10.3390/nano14171446
PMID:39269109
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11396944/
Abstract

Graphene nanoribbons (GNRs), categorized into zigzag and armchair types, hold significant promise in electronics due to their unique properties. In this study, optical properties of zigzag and armchair GNRs are investigated using density functional theory (DFT) in conjunction with Kubo-Greenwood formalism. Our findings reveal that optical characteristics of both GNR types can be extensively modulated through the application of a transverse electric field, e.g., the refractive index of the a zigzag GNR is shown to vary in the range of n = 0.3 and n = 9.9 for the transverse electric field values between 0 V/Å and 10 V/Å. Additionally, electrical transmission spectra and the electrical conductivities of the GNRs are studied using DFT combined with non-equilibrium Green's function formalism, again uncovering a strong dependence on the transverse electric field. For example, the conductance of the armchair GNR is shown to vary in the range of G = 6 μA/V and G = 201 μA/V by the transverse electric field. These results demonstrate the potential of GNRs for use in electronically controlled optoelectronic devices, promising a broad range of applications in advanced electronic systems.

摘要

石墨烯纳米带（GNRs）分为锯齿形和扶手椅形，因其独特的性质在电子学领域具有巨大的潜力。在本研究中，结合久保 - 格林伍德形式理论，使用密度泛函理论（DFT）研究了锯齿形和扶手椅形GNRs的光学性质。我们的研究结果表明，通过施加横向电场，两种类型的GNRs的光学特性都可以得到广泛调制，例如，对于0 V/Å至10 V/Å之间的横向电场值，锯齿形GNR的折射率显示在n = 0.3至n = 9.9的范围内变化。此外，结合非平衡格林函数形式理论，使用DFT研究了GNRs的电传输光谱和电导率，再次发现其强烈依赖于横向电场。例如，扶手椅形GNR的电导显示通过横向电场在G = 6 μA/V至G = 201 μA/V的范围内变化。这些结果证明了GNRs在电控光电器件中的应用潜力，有望在先进电子系统中得到广泛应用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/f51787a0b8c3/nanomaterials-14-01446-g013.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/fbc2f28c9643/nanomaterials-14-01446-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/1a92326eb21b/nanomaterials-14-01446-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/254896e862cc/nanomaterials-14-01446-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/e65aabd3526c/nanomaterials-14-01446-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/dceda5d9c1b4/nanomaterials-14-01446-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/1dfbe64a3322/nanomaterials-14-01446-g012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/f51787a0b8c3/nanomaterials-14-01446-g013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/e341197248dc/nanomaterials-14-01446-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/cbd0912abab6/nanomaterials-14-01446-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/73031098f771/nanomaterials-14-01446-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/b54496948fa5/nanomaterials-14-01446-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/cee3eff5cf30/nanomaterials-14-01446-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/06abe2bb9b92/nanomaterials-14-01446-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/fbc2f28c9643/nanomaterials-14-01446-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/1a92326eb21b/nanomaterials-14-01446-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/254896e862cc/nanomaterials-14-01446-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/e65aabd3526c/nanomaterials-14-01446-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/dceda5d9c1b4/nanomaterials-14-01446-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/1dfbe64a3322/nanomaterials-14-01446-g012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a8c/11396944/f51787a0b8c3/nanomaterials-14-01446-g013.jpg

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