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Density Functional Investigation of Graphene Doped with Amine-Based Organic Molecules
المؤلفون المشاركون
Hwang, Yeun Hee
Chun, Hyang Sook
Ok, Kang Min
Lee, Kyung-Koo
Kwak, Kyungwon
المصدر
العدد
المجلد 2015، العدد 2015 (31 ديسمبر/كانون الأول 2015)، ص ص. 1-9، 9ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2015-10-18
دولة النشر
مصر
عدد الصفحات
9
التخصصات الرئيسية
الملخص EN
To improve the electronic properties of graphene, many doping techniques have been studied.
Herein, we investigate the electronic and molecular structure of doped graphene using density functional theory, and we report the effects of amine-based benzene dopants adsorbed on graphene.
Density functional theory (DFT) calculations were performed to determine the role of amine-based aromatic compounds in graphene doping.
These organic molecules bind to graphene through long-range interactions such as π-π interactions and C-H⋯π hydrogen bonding.
We compared the electronic structures of pristine graphene and doped graphene to understand the electronic structure of doped graphene at the molecular level.
Also, work functions of doped graphene were obtained from electrostatic potential calculations.
A decrease in the work function was observed when the amine-based organic compounds were adsorbed onto graphene.
Because these systems are based on physisorption, there was no obvious band structure change at point K at the Fermi level after doping.
However, the amine-based organic dopants did change the absolute Fermi energy levels.
In this study, we showed that the Fermi levels of the doped graphene were affected by the HOMO energy level of the dopants and by the intermolecular charge transfer between the adsorbed molecules and graphene.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Hwang, Yeun Hee& Chun, Hyang Sook& Ok, Kang Min& Lee, Kyung-Koo& Kwak, Kyungwon. 2015. Density Functional Investigation of Graphene Doped with Amine-Based Organic Molecules. Journal of Nanomaterials،Vol. 2015, no. 2015, pp.1-9.
https://search.emarefa.net/detail/BIM-1069431
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Hwang, Yeun Hee…[et al.]. Density Functional Investigation of Graphene Doped with Amine-Based Organic Molecules. Journal of Nanomaterials No. 2015 (2015), pp.1-9.
https://search.emarefa.net/detail/BIM-1069431
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Hwang, Yeun Hee& Chun, Hyang Sook& Ok, Kang Min& Lee, Kyung-Koo& Kwak, Kyungwon. Density Functional Investigation of Graphene Doped with Amine-Based Organic Molecules. Journal of Nanomaterials. 2015. Vol. 2015, no. 2015, pp.1-9.
https://search.emarefa.net/detail/BIM-1069431
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-1069431
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
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