R. Khandaker, J. Sarker Ayesha, B. Barman
Dhaka University of Engineering & Technology,
Bangladesh
Keywords: advanced materials, nanotechnology, 2D materials, DFT analysis, energy storage, next-gen energy storage materials
Summary:
This study investigated the incorporation of hexagonal boron nitride (h-BN) into the framework of armchair graphene nanoribbons (AGNRs) to generate a hybrid material with promise for both energy storage and semiconductor applications. Our main objective is to combine h-BN and AGNRs in a 001-plane wave to make use of their special qualities, which can greatly enhance their performance in a variety of applications such as supercapacitors, batteries, and electronic devices. AGNRs are well-known for their high electrical conductivity, making them ideal candidates for energy storage devices such as supercapacitors. However, their performance can be improved by using h-BN, a material with outstanding dielectric characteristics and good thermal stability. Chemically inert h-BN makes the hybrid material durable and long-lasting. We want to improve AGNR's charge storage capacity, electrochemical stability, and thermal conductivity using h-BN, making it a suitable option for next-generation energy storage devices. Additionally, by combining h-BN with AGNR, the material's electrical characteristics, including its bandgap and charge transport characteristics, may be customized, making it a strong contender for semiconductor applications. Adding h-BN can produce an adjustable bandgap in AGNR, converting them from metallic to semiconducting. The capacity to manipulate the electronic structure is critical for creating materials for optical and electronic devices such as transistors, photodetectors, and light-emitting diodes (LEDs). DFT (density functional theory) methods will be utilized to simulate and study the electrical and optical properties of the hybrid AGNR-h-BN material. The major goal is to investigate the charge distribution, band structure, and density of states (DOS) in order to establish its viability for energy storage applications and as a semiconductor. The structure will be modeled with a P63/mmc space group and a 5×5×1 supercell, ensuring proper alignment for accurate simulations and minimal structural defects. By assessing the electrochemical and electrical properties of this hybrid structure, we want to gain a better understanding of its potential for high-performance energy storage devices such as supercapacitors and batteries, as well as its application in semiconductor technology. The goal of this research is to create a material that combines the greatest qualities of AGNRs and h-BN, resulting in high energy density, quick charge/discharge rates, and strong stability for future technological advances.