Magnesium Adsorption on B/N/P-Doped Graphene Nanoribbons: A DFT investigation of Structural and Electronic Modifications

Himanshu Pundir; Gaurav Sapra; Dr. Preetika Sharma

doi:10.61343/jcm.v2i02.82

Authors

Himanshu Pundir UIET, Panjab University, Chandigarh, India
Gaurav Sapra UIET, Panjab University, Chandigarh, India
Preetika Sharma UIET, Panjab University, Chandigarh, India

DOI:

https://doi.org/10.61343/jcm.v2i02.82

Keywords:

Adsorption, DFT, Doping, Switching, Threshold Voltage

Abstract

Heteroatom(s) doping and introduction of functional groups into nanoribbons proposes a promising pathway to exploit their electronic and quantum transport characteristics. In this work, doping of armchair graphene nanoribbons (AGNRs) is accomplished to explore its potential for switching applications. Doping is done using Boron (B), Nitrogen (N) and Phosphorous (P) dopants in concentration of 3.125% individually. B outshines the other two dopants N and P in terms of its metallic character and offers minimum threshold voltage (V_th). Further, to examine its switching potential, Magnesium (Mg) is adsorbed on hollow sites of the doped structures. The stability of both Mg adsorbed doped structures as well as doped structure without adsorption are analysed in terms of band structure, density of states (DOS), bond length variations, adsorption energy and current-voltage (I–V) characteristics using Density Function Theory (DFT). Each AGNR structure showed an appreciable shift in threshold voltage. However, N and P doped AGNR both yield semiconducting nature noting that N doped AGNR given high threshold voltage while P doped distorts the I-V behavior. The results show that due to most metallic nature and lowest threshold voltage out of all three structures, the B doped AGNR with Mg adsorption can be excellent for transistor switching applications.

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