Analisis Sifat Elektronik dan Termoelektrik Material Janus Ga2XY (X, Y = S, Se, Te)

Anindya, Nisrina (2025) Analisis Sifat Elektronik dan Termoelektrik Material Janus Ga2XY (X, Y = S, Se, Te). Other thesis, Institut Teknologi Sepuluh Nopember.

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Abstract

Termoelektrik merupakan salah satu solusi potensial dalam penyediaan energi alternatif, khususnya untuk menjawab tantangan meningkatnya kebutuhan energi listrik global. Salah satu fokus utama dalam penelitian bidang termoelektrik adalah identifikasi material dengan kinerja termoelektrik yang unggul. Dalam penelitian ini, performa termoelektrik dari material 2-dimensi Janus Ga2XY (X, Y = S, Se, Te) dianalisis menggunakan pendekatan teoritis berbasis Teori Fungsional Densitas (DFT) dengan perangkat lunak Quantum ESPRESSO, serta pendekatan machine learning dan dinamika molekular (MLMD) turut diterapkan melalui kombinasi FLARE dan LAMMPS. Sifat transport elektron dikalkulasi melalui BoltzTrap2, sedangkan evaluasi awal konduktivitas termal kisi (kph) dilakukan dengan Phono3py sebagai benchmark sebelum diterapkan pendekatan MLMD. Hasil penelitian menunjukkan bahwa ketiga material Janus Ga2XY (X, Y = S, Se, Te) termasuk semikondutor. Nilai celah pita tak langsung untuk material Ga2SSe adalah 2.05 eV, serta nilai celah pita langsung untuk material Ga2STe dan Ga2SeTe masing-masing adalah 1.20 dan 0.90 eV. Hasil kalkulasi performa termoelektrik didapati pada suhu 900 K material Ga2SeTe memiliki nilai faktor daya tertinggi dibandingkan kedua material janus lainnya, yaitu sebesar 9.20 mW/mK2 (tipe-n) dan 3.49 mW/mK2 (tipe-p). Berdasarkan hasil MLMD, nilai Figure of Merit (ZT) material Ga2XY (X, Y = S, Se, Te) tertinggi pada suhu 900 K berturut-turut adalah 0.384 (Ga2SSe), 0.567 (Ga2STe), dan 0.629 (Ga2SeTe) untuk tipe-n dan 0.329 (Ga2SSe), 0.388 (Ga2STe), dan 0.369 (Ga2SeTe) untuk tipe-p. Secara keseluruhan, ketiga material Ga2XY (X, Y = S, Se, Te) menunjukkan performa termoelektrik yang lebih unggul untuk tipe-n dibandingkan tipe-p.
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Thermoelectric materials present a potential solution for alternative energy generation, particularly in addressing the challenge of increasing global electricity demands. A primary focus within thermoelectric research is the identification of materials with superior thermoelectric performance. In this study, the thermoelectric performance of 2-dimensional Janus Ga2XY (X, Y = S, Se, Te) materials is analyzed using a theoretical approach based on Density Functional Theory (DFT) with the Quantum ESPRESSO software package, complemented by a machine learning molecular dynamics (MLMD) approach implemented through a combination of FLARE and LAMMPS. The electron transport properties are calculated using BoltzTrap2, while the initial evaluation of the lattice thermal conductivity (kph) is performed with Phono3py as a benchmark before applying the MLMD approach. The results show that all three Janus Ga2XY (X, Y = S, Se, Te) materials are semiconductors. The Ga2SSe material exhibits an indirect band gap of 2.05 eV, while Ga2STe and Ga2SeTe show direct band gaps of 1.20 and 0.90 eV, respectively. Thermoelectric performance calculations revealed that at a temperature of 900 K, the Ga2SeTe material exhibits the highest power factor compared to the other two Janus materials, with values of 9.20 mW/mK2 (n-type) and 3.49 mW/mK2 (p-type). Based on the MLMD-derived, the highest Figure of Merit (ZT) values for the Ga2XY (X, Y = S, Se, Te) materials at 900 K are 0.384 (Ga2SSe), 0.567 (Ga2STe), and 0.629 (Ga2SeTe) for n-type, and 0.329 (Ga2SSe), 0.388 (Ga2STe), and 0.369 (Ga2SeTe) for p-type, respectively. Overall, all three Ga2XY (X, Y = S, Se, Te) materials demonstrate superior thermoelectric performance for n-type compared to p-type.

Item Type:	Thesis (Other)
Uncontrolled Keywords:	Density Functional Theory, Janus, Lattice Thermal Conductivity, Thermoelectric, Quantum ESPRESSO, Janus; Konduktivitas Termal Kisi, Teori Fungsional Densitas, Termoelektrik, Quantum ESPRESSO
Subjects:	Q Science > QC Physics Q Science > QC Physics > QC100 Crystals. Q Science > QC Physics > QC610.3 Electric conductivity T Technology > TK Electrical engineering. Electronics Nuclear engineering > TK1001 Production of electric energy or power T Technology > TK Electrical engineering. Electronics Nuclear engineering > TK2950 Thermoelectric materials.
Divisions:	Faculty of Science and Data Analytics (SCIENTICS) > Physics > 45201-(S1) Undergraduate Thesis
Depositing User:	Nisrina Anindya
Date Deposited:	28 Jul 2025 02:01
Last Modified:	28 Jul 2025 02:01
URI:	http://repository.its.ac.id/id/eprint/121859

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