Purwanto, Hanandaru Mahaputra (2025) Analisis Sifat Elektronik dan Magnetik dari Struktur Boron Nitride heksagonal Akibat Perlakuan Termal Melalui Studi Teori Fungsional Kerapatan dan Dinamika Molekuler. Other thesis, Institut Teknologi Sepuluh Nopember.
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Abstract
Penelitian komputasi ini menginvestigasi pengaruh gabungan dari eksitasi termal dan cacat titik (NN, BB) terhadap sifat elektronik dan magnetik dari monolayer boron nitrida heksagonal (hBN). Melalui pendekatan multi-skala, simulasi dinamika molekuler (MD) digunakan untuk menghasilkan struktur yang setimbang secara termal pada 800 K, 1100 K, dan 1225 K. Struktur ini kemudian dianalisis dengan Teori Fungsional Kerapatan (DFT) untuk menentukan struktur pita dan keadaan magnetiknya. Hasil penelitian menunjukkan perilaku yang khas dan bergantung pada jenis cacat. hBN murni mengalami pergeseran merah redshif celah pita yang konvensional seiring kenaikan temperatur, sedangkan cacat NN menginduksi pergeseran biru (\emph{blueshift}) yang anomali. Temuan paling signifikan adalah bahwa cacat BB memicu magnetisme $d^0$ yang teraktivasi oleh temperatur, di mana momen magnetiknya menguat pada temperatur lebih tinggi yaitu sebesar 1.850 $\mu_B$ saat temperatur mencapai 1225 K. Dimana kenaikan temperatur mempengaruhi kestabilan struktur dan pembentukan cacat pada hBN. Hal ini mengindikasikan adanya mekanisme kopling yang kuat antara vibrasi kisi dan spin, yang menyoroti jalur untuk merekayasa sifat hBN melalui perlakuan termal dan rekayasa cacat.
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This computational study investigates the combined effect of thermal agitation and antisite defects (NN, BB) on the electronic and magnetic properties of monolayer hexagonal boron nitride (hBN). Using a multi-scale approach, molecular dynamics (MD) simulations were employed to generate thermally equilibrated structures at 800 K, 1100 K, and 1225 K. These structures were subsequently analyzed using Density Functional Theory (DFT) to determine their band structure and magnetic states. The results reveal distinct, defect-specific behaviors. While pure hBN exhibits a conventional band gap redshift with temperature, the NN defect induces an anomalous blueshift. Most significantly, the BB defect is found to trigger temperature-activated $d^0$ magnetism, where the magnetic moment strengthens at higher temperatures which is 1.850$\mu_B$ when temperatur reaches 1225 K because temperature rise affect structure stability dan defect formation on hBN. This suggests a strong coupling mechanism between lattice vibrations and spin, highlighting a pathway for tuning hBN properties via thermal and defect engineering.
| Item Type: | Thesis (Other) |
|---|---|
| Uncontrolled Keywords: | Boron nitrida heksagonal; dinamika molekuler; teori fungsional kerapatan; efek termal; cacat titik ============================================================ hexagonal boron nitride; molecular dynamics; density functional theory; thermal effects; point defects |
| Subjects: | Q Science > QC Physics Q Science > QC Physics > QC100 Crystals. Q Science > QC Physics > QC 611.97.T46 Temperature effects. Including transition temperature Q Science > QC Physics > QC765 Magnetic materials |
| Divisions: | Faculty of Science and Data Analytics (SCIENTICS) > Physics > 45201-(S1) Undergraduate Thesis |
| Depositing User: | Hanandaru Mahaputra Purwanto |
| Date Deposited: | 30 Jul 2025 01:12 |
| Last Modified: | 30 Jul 2025 01:12 |
| URI: | http://repository.its.ac.id/id/eprint/123477 |
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