STUDI PENGARUH DEFEK KEKOSONGAN HALOGEN TERHADAP SIFAT ELEKTRONIK MATERIAL PEROVSKITE CsPbF₃ MENGGUNAKAN METODE DENSITY FUNCTIONAL THEORY

MUHAMAD HABBIEBIE ROBBI, . (2026) STUDI PENGARUH DEFEK KEKOSONGAN HALOGEN TERHADAP SIFAT ELEKTRONIK MATERIAL PEROVSKITE CsPbF₃ MENGGUNAKAN METODE DENSITY FUNCTIONAL THEORY. Sarjana thesis, UNIVERSITAS NEGERI JAKARTA.

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Abstract

Material perovskite anorganik CsPbF₃ merupakan material semikonduktor yang berpotensi diaplikasikan pada perangkat optoelektronik karena memiliki stabilitas struktur dan sifat elektronik yang baik. Keberadaan defek kekosongan halogen diperkirakan dapat memengaruhi sifat elektronik material sehingga diperlukan kajian secara teoritis. Penelitian ini bertujuan untuk menganalisis pengaruh defek kekosongan halogen terhadap sifat elektronik material perovskite CsPbF₃ menggunakan metode Density Functional Theory (DFT). Perhitungan dilakukan menggunakan perangkat lunak Quantum ESPRESSO dengan pendekatan Generalized Gradient Approximation (GGA) dan fungsi pertukaran-korelasi Perdew–Burke–Ernzerhof (PBE). Tahapan penelitian meliputi uji konvergensi parameter komputasi, optimasi struktur, perhitungan Self Consistent Field (SCF), band structure, Density of States (DOS), dan Projected Density of States (PDOS). Defek dimodelkan menggunakan supercell 2 × 2 × 2 dengan menghilangkan satu atom fluorin. Hasil penelitian menunjukkan bahwa parameter komputasi optimum diperoleh pada energi cut-off sebesar 80 Ry dan k-point mesh 8 × 8 × 8. Analisis struktur pita energi, DOS, dan PDOS menunjukkan bahwa keberadaan defek kekosongan halogen menyebabkan perubahan distribusi keadaan elektronik dan kontribusi orbital dibandingkan struktur bulk, sehingga mengindikasikan adanya perubahan karakter elektronik material CsPbF₃. Hasil penelitian ini diharapkan dapat menjadi referensi dalam pengembangan material perovskite untuk aplikasi optoelektronik. ***** The inorganic perovskite CsPbF₃ is a promising semiconductor material for optoelectronic applications due to its structural stability and favorable electronic properties. Halogen vacancy defeks are expected to modify its electronic characteristics, making theoretical investigations essential. This study aims to analyze the effect of halogen vacancy defeks on the electronic properties of CsPbF₃ using the Density Functional Theory (DFT) method. The calculations were performed using Quantum ESPRESSO within the Generalized Gradient Approximation (GGA) employing the Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional. The computational procedure included convergence tests, structural optimization, Self-Consistent Field (SCF) calculations, band structure, Density of States (DOS), and Projected Density of States (PDOS) analyses. Halogen vacancies were modeled using a 2 × 2 × 2 supercell by removing one fluorine atom. The results indicate that the optimal computational parameters are an energy cut-off of 80 Ry and an 8 × 8 × 8 k-point mesh. The band structure, DOS, and PDOS analyses reveal that halogen vacancy defeks modify the electronic state distribution and orbital contributions compared with the bulk structure, indicating changes in the electronic characteristics of CsPbF₃. These findings provide useful insights for the development of perovskite materials for future optoelectronic applications.

Item Type:	Thesis (Sarjana)
Additional Information:	1). Dr. Teguh Budi Prayitno, M.Si. ; 2). Marisa Ulfa, M.Si.
Subjects:	Sains > Fisika
Divisions:	FMIPA > S1 Fisika
Depositing User:	Users 36058 not found.
Date Deposited:	13 Aug 2026 07:50
Last Modified:	13 Aug 2026 07:50
URI:	http://repository.unj.ac.id/id/eprint/70802

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