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All Journal POSITRON Jurnal Bisnis dan Manajemen Jurnal Ilmiah Lingua Idea Journal of Economic, Bussines and Accounting (COSTING) Jurnal INTECH Teknik Industri Universitas Serang Raya Jurnal Kridatama Sains dan Teknologi Jurnal Pendidikan Teknologi Informasi dan Vokasional Community Development Journal: Jurnal Pengabdian Masyarakat Bima Abdi: Jurnal Pengabdian Masyarakat Profisiensi : Jurnal Program Studi Teknik Industri Sejahtera: Jurnal Inspirasi Mengabdi Untuk Negeri Cakrawala: Jurnal Pengabdian Masyarakat Global Indonesian Journal of Thousand Literacies Jurnal Material dan Energi Indonesia Jurnal Bayesian : Jurnal Ilmiah Statistika dan Ekonometrika Jurnal Kabar Masyarakat IIJSE Jurnal Budi Pekerti Agama Islam Jupiter: Publikasi Ilmu Keteknikan Industri, Teknik Elektro dan Informatika International Journal of Economics and Management Research
Yolla Sukma Handayani
Universitas Bina Bangsa
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Journal : positron

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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 Handayani, Yolla Sukma; Sukmawati, Sri; Panulisan, Bambang Setyo
POSITRON Vol 14, No 2 (2024): Vol. 14 No. 2 Edition
Publisher : Fakultas Matematika dan Ilmu Pengetahuan Alam, Univetsitas Tanjungpura

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26418/positron.v14i2.85993

Abstract

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.
Intermediate Band Characteristics of Defective Perovskite Cs2SnI6 in Comparison with CsSnI3: Insights into Its Role as Hole Transport Material for Solar Cells Handayani, Yolla Sukma; Sukmawati, Sri; Nurunnizar, Adhita Asma
POSITRON Vol 16, No 1 (2026): Vol. 16 No. 1 Edition
Publisher : Fakultas Matematika dan Ilmu Pengetahuan Alam, Univetsitas Tanjungpura

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26418/positron.v16i1.99039

Abstract

Tin-based halide perovskites have recently attracted attention as promising alternatives to toxic lead-based perovskites for solar cell applications. This study aims to investigate the electronic and optical properties of cesium tin hexaiodide (Cs2SnI6) and to elucidate its functional role in perovskite solar cells, particularly in determining whether it is more suitable as a light absorber or as a hole transport material (HTM). For comparison, the properties of cesium tin tri-iodide (CsSnI₃) are also systematically analyzed using Density Functional Theory (DFT) calculations within the Perdew-Burke-Ernzerhof (PBE) functional and Heyd-Scuseria-Ernzerhof 2006 (HSE06) hybrid functional frameworks. While previous theoretical studies have predominantly examined these materials separately, a comprehensive understanding of the role of defect-induced intermediate bands in Cs2snI6 remains limited. The results reveal that CsSnI₃ exhibits a direct band gap, while Cs₂SnI₆ shows an intermediate band (IB) located between the valence band maximum (VBM) and conduction band minimum (CBM). The calculated band gap of Cs₂SnI₆ is 0.28 eV using PBE and 0.82 eV using HSE06, confirming the role of Sn(5s) and I(5p) states in the IB formation. Furthermore, optical property calculations further demonstrate that Cs₂SnI₆ exhibits a relatively high dielectric constant and distinct absorption features associated with interband transitions, although with lower absorption intensity compared to CsSnI₃. These findings suggest that CsSnI₃ is suitable as a light absorber, whereas Cs₂SnI₆ is more favorable as an HTM in perovskite solar cell architectures. Overall, this work offers new insights into the functional role of Cs₂SnI₆ and its potential contribution for efficient lead-free perovskite solar cells.
Co-Authors Adi Guszahari Ananta, Fajar Andika Firdaus Anis Fuad Anita Nurbayanti Annisa Annisa Asep Eka Mulyanudin Asep Rahmatullah Asep Rahmatullah Asih Setyo Rini Assyifa, Assyifa Ayu Trisnawati AZIZAH, SALWA NUR Bahrul Alam Bambang Setyo Panulisan Basuki Rakhim Setya Permana Chandra Dewa Dedy Khaerudin Dedy Khaerudin Didi Dimyati Diva Trie Lestari Elgi Aris Munandar Eti Varina, Eka Lailita Fadilatul Imam Fahrijal Taufik Hidayat Fathiyah Fathiyah Faujiyah Faujiyah Hamdan Hamdan Hanan, Siti Ikhsan Firdaus Imamudin Imamudin Kamsin, Kamsin Karmilah Ilyas Khalifah, Karismatul Lucky Setiawan Maylawati, Windi Megasari, Anggita Merlin Dwi Nova Messy Marlina Muhamad Ari Yanuar Muhamad Yopi Muhammad Addin Athar Wahab Muhammad Ammar Rifqi Ramadhan Muhammad Efandhika Trisetya Muhammad Fadli Muhammad Faiz Muzaqi Suparman Muhammad Rizqi Alkarom Naylla Ramadhani Gumbira Nurunnizar, Adhita Asma Opan Murtopan Putri Indah Maharani Quinita Avelia Ratna Esmayanti Rexi Fauzi Wijaya Rizki Fajar Akmal Robbi, Anis Iman Illahi Rosihah Rosihah Salsabila Maschaolah Sari, Wulan Puspita Sherin Ramadhania Shofinatu Al Jiyad Sirozul Qori Siswanto Siswanto Siti Hanan Siti Juariah Siti Nurhayati Slamet Gunadi Sofi Yuliyanti Sri Sukmawati Sri Sukmawati Susanti Susanti Syarif Abdullah Syihabudin Syihabudin Tiara Nofiana Tiara Nofiana Uli Wildan Nuryanto Wantia Sinta Anggraini Wiwien Suzanti Wiwien Suzanti Wizuna Aji Sea Santosa