Karakterisasi Sifat Termal dan Struktural hBN dengan Cacat Kekosongan dan Doping Karbon melalui Simulasi Dinamika Molekuler

Marsyanda, Ammara Putri (2025) Karakterisasi Sifat Termal dan Struktural hBN dengan Cacat Kekosongan dan Doping Karbon melalui Simulasi Dinamika Molekuler. Other thesis, Institut Teknologi Sepuluh Nopember.

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Abstract

Penelitian ini bertujuan untuk mengkaji pengaruh cacat kekosongan atom boron (B) dan doping karbon (C) pada situs boron (B) dan nitrogen (N) terhadap sifat termal dan struktural boron nitrida heksagonal (hBN) melalui simulasi dinamika molekuler (MD). Simulasi dilakukan pada struktur hBN murni, hBN dengan kekosongan atom B (hBN VB), hBN dengan kekosongan atom B dan doping C pada situs B (hBN VBCB), serta hBN dengan kekosongan atom B dan doping C pada situs N (hBN VBCN) dengan temperatur simulasi 673 K, 873 K, 1073 K, dan 1273 K. Analisis mencakup sifat termodinamika, fungsi distribusi radial (RDF), serta perpindahan kuadrat rerata (MSD). Penelitian ini memberikan pemahaman penting mengenai efek cacat dan doping pada sifat struktural dan termal hBN. Hasil penelitian menunjukkan bahwa struktur hBN murni memiliki kestabilan tertinggi dengan fluktuasi energi dan temperatur paling rendah serta RDF yang teratur. Struktur hBN VB mengalami sedikit peningkatan fluktuasi energi, temperatur, dan MSD dibandingkan hBN murni, namun tidak menyebabkan deformasi struktural signifikan. Struktur hBN VBCB menunjukkan kestabilan terendah dengan peningkatan drastis energi kinetik dan potensial serta MSD yang tinggi pada temperatur tinggi. Struktur hBN VBCN menunjukkan stabilitas yang lebih baik dibandingkan hBN VBCB pada temperatur tinggi karena distribusi gaya lebih merata antar sub kisi yang berbeda.
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This study aims to investigate the effect of boron (B) atomic vacancies and carbon (C) doping at boron (B) and nitrogen (N) sites on the thermal and structural properties of hexagonal boron nitride (hBN) through molecular dynamics (MD) simulations. Simulations were conducted on pristine hBN, hBN with a B atom vacancy (hBN VB), hBN with a B vacancy and C doping at the B site (hBN VBCB), and hBN with a B vacancy and C doping at the N site (hBN VBCN), at simulation temperatures of 673 K, 873 K, 1073 K, and 1273 K. The analysis includes thermodynamic properties, radial distribution function (RDF), and mean squared displacement (MSD). This research provides important insights into the effects of defects and doping on the structural and thermal behavior of hBN. The results show that pristine hBN exhibits the highest stability, with the lowest energy and temperature fluctuations and a well-ordered RDF. The hBN VB structure experiences a slight increase in energy and temperature fluctuations as well as MSD compared to pristine hBN, but without significant structural deformation. The hBN VBCB structure exhibits the lowest stability, characterized by a drastic increase in both kinetic and potential energy, as well as a high MSD at elevated temperatures. The hBN VBCN structure exhibits better stability than hBN VBCB at high temperatures due to a more evenly distributed force across different sublattices.

Item Type:	Thesis (Other)
Uncontrolled Keywords:	Cacat Kekosongan, Dinamika Molekuler, Doping Karbon, hBN, Termodinamika, Carbon Doping, hBN, Molecular Dynamics, Thermodynamics, Vacancy Defect
Subjects:	Q Science > QC Physics > QC 611.97.T46 Temperature effects. Including transition temperature
Divisions:	Faculty of Science and Data Analytics (SCIENTICS) > Physics > 45201-(S1) Undergraduate Thesis
Depositing User:	Ammara Putri Marsyanda
Date Deposited:	23 Jul 2025 03:56
Last Modified:	23 Jul 2025 03:56
URI:	http://repository.its.ac.id/id/eprint/120739

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