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

Muhammad Shofiyullah*    -  Universitas Islam Negeri Walisongo Semarang, Indonesia
Wirda Udaibah  -  Universitas Islam Negeri Walisongo Semarang, Indonesia
Ika Nur Fitriani  -  Universitas Islam Negeri Walisongo Semarang, Indonesia

(*) Corresponding Author

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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WJC: Walisongo Journal of Chemistry
Published by the Department of Chemistry
Faculty of Science and Technology
Universitas Islam Negeri Walisongo Semarang
Jl Prof. Dr. Hamka Kampus II Ngaliyan Semarang 50185
Phone: +62 857-4272-8650
Website: https://fst.walisongo.ac.id/
Email: wjc@walisongo.ac.id

ISSN: 2549-385X (Print)
ISSN: 2621-5985 (Online)

This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License

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