Investigasi Pengaruh Anion Halida terhadap Struktur Kristal dan Sifat Elektronik CsPbX3 (X = F, Cl, Br, I) dengan Metode Density Functional Theory untuk Aplikasi Sel Surya
DOI:
https://doi.org/10.26418/positron.v14i2.85993Keywords:
CsPbX3, DFT, PBE-GGA, Perovskit Halida, Sel SuryaAbstract
Struktur kristal dan sifat elektronik material perovskite halida CsPbX3 (X = F, Cl, Br, I) telah dipelajari untuk menginvestigasi potensi perovskite CsPbX3 (X = F, Cl, Br, I) untuk aplikasi sel surya. Perhitungan dilakukan menggunakan paket perangkat lunak Quantum Espresso (QE) dengan metode Density Functional Theory (DFT) menggunakan fungsional exchange-correlation PBE-GGA. Perovskite CsPbX3 (X = F, Cl, Br, I) yang dipelajari berada pada fasa kubik dengan grup ruang Pm3m. Studi struktur kristal menunjukkan nilai konstanta kisi CsPbX3 (X = F, Cl, Br, I) meningkat seiring pertukaran anion halida X dari F, Cl, Br, ke I yang berimplikasi pada peningkatan volume sel satuan dan berpengaruh terhadap celah pita energi. Pembentukan VBM dan CBM merupakan kontribusi dari kation Pb dan anion X yang membentuk struktur oktahedral PbF6, PbCl6, PbBr6, dan PbI6. Pita valensi maksimum didominasi oleh orbital p-anion X (X=F, Cl, Br, I) yang berhibridisasi dengan orbital 6s-Pb. Sementara pita konduksi dibentuk oleh orbital 6p-Pb. Hasil perhitungan sifat elektronik menunjukkan celah pita energi dari CsPbF3, CsPbCl3, CsPbBr3, dan CsPbI3 yaitu 2,99 eV; 2,21 eV; 1,79 eV; dan 1,49 eV, secara berturut-turut. Nilai celah pita energi mengalami penurunan seiring dengan meningkatnya jari-jari anion halida X. Diagram pita energi menunjukkan bahwa CsPbX3 (X = F, Cl, Br, I) merupakan material semikonduktor dengan celah pita energi langsung (direct band gap). Sifat ini mengindikasikan bahwa perovskite CsPbI3 dengan celah pita energi 1,49 eV berpotensi sebagai material penyerap foton untuk aplikasi sel surya yang efisien dibandingkan CsPbF3, CsPbCl3, dan CsPbBr3.
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