Analisis Pengaruh Konfigurasi Doping N Terhadap Sifat Elektronnik dan Magnetik Grafena melalui Studi Density Functional Theory

Santana, Fathan Muyassar (2024) Analisis Pengaruh Konfigurasi Doping N Terhadap Sifat Elektronnik dan Magnetik Grafena melalui Studi Density Functional Theory. Other thesis, Institut Teknologi Sepuluh Nopember.

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Abstract

Grafena telah menarik perhatian karena keunikan sifatnya. Material ini memiliki satu lapisan atom karbon dalam struktur heksagonal yang memiliki konduktivitas listrik dan mobilitas pembawa muatan yang sangat tinggi. Sifat tersebut disebabkan oleh celah pita nol yang dimilikinya. Meskipun memiliki sifat mobilitas pembawa muatan tinggi dan semimetalik, aplikasi grafena sebagai piranti semikonduktor masih terbatas. Dalam upaya mengatasi hal ini, penelitian ini berfokus pada modifikasi sifat magnetik dan sifat elektronik grafena melalui pembentukan cacat dan subtitusi pada struktur kristalnya. Melalui pemodelan dan simulasi berbasis Density Functional Theory (DFT), penelitian ini menganalisis dampak konfigurasi atom N pada lembar grafena terhadap sifat elektronik dan magnetiknya. Doping atom N dilakukan dengan variasi konfigurasi seperti pyridinic, pyrolic, dan pyrolic-pyridinic. Digunakan fungsional Perdew-Burke-Ernzerhof (PBE) sebagai Generalized Gradient Approximation (GGA) untuk melengkapi fungsi korelasi dan pertukaran. Potensial semu yang digunakan untuk menggambarkan elektron valensi dan elektron inti adalah Projector Augmented Wave method (PAW). Dari relaksasi struktur, terjadi ekspansi ukuran supersel yang bervariasi terhadap jumlah doping N. Kemudian, hasil perhitungan DFT menunjukkan bahwa substitusi atom N dalam lembar grafena dengan sel super 4 × 4 × 1 berhasil membuka celah energi dan merubah konduktivitas grafena menjadi semikonduktor tipe-p serta menyebabkan transisi dari non magnetik menjadi magnetik.
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Graphene has garnered attention due to its unique properties. This material consists of a single layer of carbon atoms arranged in a hexagonal structure, exhibiting exceptionally high electrical conductivity and charge carrier mobility. These properties are attributed to its zero bandgap. Despite its high charge carrier mobility and semi-metallic nature, the application of graphene as a semiconductor device remains limited. To address this, this research focuses on modifying the magnetic and electronic properties of graphene through the creation of defects and substitution within its crystal structure. Utilizing modeling and simulations based on Density Functional Theory (DFT), this study analyzes the impact of different nitrogen (N) atom configurations on the electronic and magnetic properties of graphene sheets. Nitrogen doping was performed with variations such as pyridinic, pyrrolic, and pyrrolic-pyridinic configurations. The Perdew-Burke-Ernzerhof (PBE) functional was used as the Generalized Gradient Approximation (GGA) to complement the correlation and exchange functions. The Projector Augmented Wave (PAW) method was employed to describe the valence and core electrons. Structural relaxation revealed a varying expansion of the supercell size corresponding to the amount of N doping. Subsequently, DFT calculations showed that the substitution of N atoms in a 4 × 4 × 1 graphene supercell successfully opened an energy gap and transformed graphene’s conductivity to p-type semiconductor, also inducing a transition from non-magnetic to magnetic properties.

Item Type:	Thesis (Other)
Uncontrolled Keywords:	Grafena, DFT, Sifat Elektronik, Sifat Magnetik, Semikonduktor, Graphene, Electronic Properties, Magnetic Properties, Semi-Conductor
Subjects:	Q Science > QC Physics > QC100 Crystals. Q Science > QC Physics > QC765 Magnetic materials Q Science > QD Chemistry > QD341.H9 Graphene
Divisions:	Faculty of Science and Data Analytics (SCIENTICS) > Physics > 45201-(S1) Undergraduate Thesis
Depositing User:	Fathan Muyassar Santana
Date Deposited:	16 Jul 2024 06:18
Last Modified:	16 Jul 2024 06:18
URI:	http://repository.its.ac.id/id/eprint/108352

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