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Hari Sutrisno
Universitas Negeri Yogyakarta
Agriculture, Biological Sciences & Forestry Humanities Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Decision Sciences, Operations Research & Management Earth & Planetary Sciences Education Electrical & Electronics Engineering Energy Engineering Environmental Science Law, Crime, Criminology & Criminal Justice Materials Science & Nanotechnology Mathematics Nursing Physics Public Health Social Sciences Other

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Journal : CHEMISTRY PROGRESS

 1 
PREDIKSI ENERGI CELAH PITA DALAM TIO2-ANATAS DAN TIO2-ANATAS TERDADAH PERAK (AG) Sutrisno, Hari
CHEMISTRY PROGRESS Vol 8, No 2 (2015)
Publisher : Sam Ratulangi University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35799/cp.8.2.2015.13264

Abstract

The band gaps of pure TiO2-anatase and Ag-doped TiO2-anatase have been predicted with density functional theory (DFT) approach. Kohn-Sham density functional theory calculations are performed using local density approximation (LDA) and generalized gradient approximation from Perdew-Burke-Ernzerhof (GGA+PBE) for exchange-correlation functionals. The first-principle calculations were done using unit cell convensional dan supercell (2x1x1) methods for TiO2-anatase and Ag-doped TiO2-anatase, respectively, as implemented within Amsterdam Density Functional (ADF) package of ADF-BAND version 2014.10. The calculated band gaps of pure TiO2-anatase from LDA and GGA+PBE were 2.74 and 2.87 eV, respectively. The intermediate band has been resulted from the calculation of Ag-doped TiO2-anatase using LDA and GGA+PBE as exchange-correlation functionals. The calculated band gaps of Ag-doped TiO2-anatase using LDA were 0.92 eV above valence band and 1.74 eV below conduction band, meanwhile from GGA+PBE were 1.02 eV above valence band and 1.78 eV below conduction band.Energi celah pita dalam TiO2-anatas dan TiO2-anatas terdadah perak (Ag-TiO2-anatas) dapat diprediksi dengan pendekatan density functional theory (DFT). Persamaan Kohn-Sham digunakan untuk perhitungan berdasarkan pendekatan density-functional theory (DFT) dengan fungsi korelasi perubahan local density approximation (LDA) and generalized gradient approximation dari Perdew-Burke-Ernzerhof (GGA+PBE). Perhitungan prinsip awal energi celah pita dilakukan menggunakan metode unit sel konvensional TiO2-anatas dan supersel (2x1x1) Ag-TiO2-anatas dengan program ADF-BAND versi 2014.10 yang terdapat dalam paket program Amsterdam Density Functional (ADF). Hasil perhitungan energi celah pita untuk TiO2-anatas diperoleh nilai energi celah pita berdasarkan LDA dan GGA+PBE sebagai fungsi korelasi perubahan, masing-masing sebesar 2,74 dan 2,87 eV. Pita antara (intermediate band) dihasilkan dari perhitungan energi celah pita dalam Ag-TiO2-anatas berdasarkan pendekatan DFT dengan fungsi korelasi perubahan LDA and GGA+PBE). Hasil perhitungan energi celah pita dalam Ag-TiO2-anatas dengan LDA sebesar 0,92 eV di atas pita valensi dan 1,74 eV di bawah pita konduksi, sedangkan dengan GGA+PBE sebesar 1,02 eV di atas pita valensi dan 1,78 eV di bawah pita konduksi. 
Co-Authors . DARMAWAN . Ismail . SUPUTA Abukasim, Sudarto Abukasim, Sudarto M. Achmad Saiful Whatoni Ajeng Widya Indriana Alita, Alita Alusti Cundo Manik Alusti Cundo Manik Amirah, Giska Anik Nur Laili Antonia Fransiska Laka Ariswan Ariswan Ariswan Ariswan Ariswan Ariswan Ariswan Ariswan Ariswan, Ariswam Balke, Michael Bruno Cancian de Araujo Cahyorini Kusumawardani Chrisoph Hauser CIPTO WALUYO Dahlan, Jafar Das Salirawati de Araujo, Bruno Cancian Desfi Annisa Desfi Annisa Desfi Annisa, Desfi Dewanty Rafu, Maria Djunijanti Peggie Djunijanti Peggie, Djunijanti Dwi Anggi Marini Dyah Purwaningsih, Sugi Rahayu Pujianto Eddy Nurtjahya Eko Wahyu Budi Darmawan Eli Rohaeti Endang Dwi Siswani Endang Dwi Siswani Endang Widjajanti Laksono FX Fajar Naqsyahbandi Hagus Tarno Hari Purnomo Hauser, Chrisoph I WAYAN SUANA Ifan Rivaldo Iman hidayat Isnaya Khamida Zulfah Jajang Muhariyansah Jayanti, Sandra Desfa Jayawarsa, A.A. Ketut Kristian Handoyo Sugiyarto Kristina von Rintelen Kun Sri Budiasih M.Sulthon Nur Harman Syah Putra Maesaroh Maesaroh Maesaroh Maesaroh Maria Tensiana Tima Michael Balke Mulyawan Mursyidin, Abdul Halim Narakusumo, Raden Pramesa Nasihah, Durrotun Nensi Ulfatun Khasanan Nining Rahaningsih NUNUK WIDYASTUTI Nur Kholifah, Dwi Pusbelina, Aurelia Revi Raden Pramesa Narakusumo Ratna Novita Sari Retno Arianingrum Rizqiyah, Fatihatur ROSICHON UBAIDILLAH Schmidt, Stefan SISWO POLANDONO Sri Novita Yanda Stefan Schmidt Suasti Ayu Triwijiastuti Sudarsono Suharto . Suharto Suharto Sunarto Sunarto Sunarto Sunarto Susila Kristianingrum Thomas von Rintelen Toto Himawan Vina Ayu Mu'izayanti von Rintelen, Kristina von Rintelen, Thomas wan zahara zaitu hania Wipsar Sunu Brams Dwandaru Wisanggeni Bayu Aji Yanda, Sri Novita Yanti, Insani Efrili