Malaysian Journal of Analytical Sciences, Vol 26 No 5 (2022): 1142 - 1157

 

DFT STUDY ON STRUCTURAL PROPERTIES, DENSITY OF STATES AND BAND STRUCTURE OF MONOLAYER & BILAYER GRAPHENE

 

(Kajian Teori Tentang Sifat Struktur, Ketumpatan Keadaan dan

Struktur Jalur Grafin Lapisan Tunggal dan Dwi Lapisan)

 

Nurhafizah Md Disa^*, Henna Malakar, Nurhayati Abdullah

 

School of Physics,

Universiti Sains Malaysia, 11800 USM Gelugor, Penang, Malaysia

 

^*Corresponding author: mdnurhafizah@usm.my

 

 

Received: 16 November 2021; Accepted: 27 February 2022; Published:  30 October 2022

 

 

Abstract

This two-dimensional (2-D) carbon structure, known as graphene, has tremendous potential due to its unique properties. This research intends to identify the existing knowledge gap because of the lack of substantial studies and prior comparisons in bilayer graphene and bring to light any pertinent differences between monolayer and bilayer graphene in this field. So, a density functional theory (DFT) study was done using a Quantum Espresso package for analysing the structural properties of mono- and bi-layer graphene. Generalised gradient approximation (GGA) under Perdew-Burke-Ernzerhof (PBE) of the DFT study and pseudopotential method was employed in this research. The monolayer and bilayer graphene have successfully predicted the bandgap and the Density of states (DOS), proving the zero-gap semiconductor tag. Furthermore, the band structure of the monolayer graphene illustrated a toroidal like shape, whereas the bilayer graphene projected a hyperbolic type of band-structure. The hybridisation of graphene was identified as sp² in which the bilayer graphene consumed more time for the orbital hybridisation compared to that of the monolayer. Therefore, this study is able to obtain the band gap vale for monolayer and bilayer graphene and provide a detail studies related to bilayer graphene beneficial for semiconductor applications. 

 

Keywords: density functional theory, graphene, quantum espresso, structural properties, bandgap

 

Abstrak

Struktur karbon dua dimensi (2-D) ini, yang dikenali sebagai grafin, berpotensi besar kerana sifatnya yang unik. Penyelidikan ini mengatasi ketiadaan pengetahuan yang ada kerana kekurangan nilai teori yang signifikan dalam struktur jalur dwi lapisan dan perbandingan yang jelas dari lapisan tunggal dan lapisan dwi grafin dalam kajian sebelumnya. Oleh itu, kajian teori fungsi ketumpatan (DFT) dilakukan menggunakan pakej espresso kuantum untuk menganalisis sifat struktur grafin lapisan tunggal dan lapisan dwi. Kaedah gradien umum (GGA) di bawah Perdew-Burke-Ernzerhof (PBE) kajian DFT dan kaedah pseudopotensial digunakan dalam penyelidikan ini. Struktur jalur dan ketumpatan telah berjaya diramalkan oleh kajian grafin lapisan tunggal dan lapisan dwi, yang membuktikan tanda semikonduktor jurang sifar. Tambahan pula, struktur pita bentuk yang digambarkan untuk grafin lapisan tunggal adalah toroidal manakala grafin dwi lapisan mengunjurkan jenis struktur pita hiperbolik. Hibridisasi grafin dikenal pasti sebagai sp² di mana grafin dwi lapisan menggunakan lebih banyak masa untuk hibridisasi orbit berbanding dengan grafin lapisan tunggal. Oleh itu, kajian ini dapat memperoleh nilai jurang jalur untuk grafin lapisan tunggal dan dwi lapisan serta menyediakan kajian terperinci berkaitan grafin dwilapisan yang bermanfaat untuk aplikasi semikonduktor.

 

Kata kunci: teori fungsi ketumpatan, grafin, espresso kuantum, sifat struktur, jurang jalur

 

 

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