Studi Density Functional Theory (DFT) Pengaruh Co-doping Zn dan N pada TiO2 Anatas

Muhammad Shofiyullah; Wirda Udaibah; Ika Nur Fitriani

doi:10.21580/wjc.v3i2.6593

Studi Density Functional Theory (DFT) Pengaruh Co-doping Zn dan N pada TiO2 Anatas

* - Universitas Islam Negeri Walisongo Semarang, Indonesia

- Universitas Islam Negeri Walisongo Semarang, Indonesia

(*) Corresponding Author

DOI: 10.21580/wjc.v3i2.6593

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Titanium dioksida (TiO₂) merupakan salah satu bahan yang menjanjikan yang memenuhi persyaratan fotokatalis. Penelitian ini mempelajari pengaruh doping Zn dan N pada struktur geometri dan elektronik TiO₂ anatas. Untuk mengetahui struktur dan proses kinerja fotokatalitik digunakan perhitungan density functional theory (DFT) dengan algoritma generalized gradient approximation (GGA) menggunakan parameterisasi Perdew-Burke-Ernzerhof (PBEsol). Perhitungan struktur elektronik menggunakan parameter Hubbard U. Setelah optimasi terjadi distorsi volume kisi doping Zn 1,011 Å, doping N 1,209 Å dan co-doping Zn-N 1,646 Å. Data tersebut menunjukkan bahwa doping dapat mempengaruhi perubahan struktural. Perhitungan struktur elektronik menghasilkan celah pita TiO₂ murni sebesar 3,18 eV, kemudian terjadi penyempitan celah pita yang disebabkan oleh dopan. Celah pita doping Zn 2,9 eV, doping N 2,78 eV dan co-doping Zn-N 2,74 eV. Struktur elektronik baru hasil doping tidak hanya menyebabkan penyempitan celah pita tapi juga dapat menghambat rekombinasi pasangan elektron-hole, secara signifikan dapat meningkatkan aktivitas fotokatalitik TiO₂ di daerah cahaya tampak.

Keywords: Aktivitas Fotokatalitik; Co-doping; TiO2 anatas

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