First-principles studies on structural, electronic and optical properties of Fe-doped NiS2 counter electrode for Dye- sensitised solar cells using DFT+U / Nur Aisyah Ab Malik Marwan ...[et al.]

• Главные авторы: Ab Malik Marwan, Nur Aisyah (Автор), Md Jahangir Alam, Nurakma Natasya (Автор), Samat, Mohd Hazrie (Автор), Mohyedin, Muhammad Zamir (Автор), Hussin, Nur Hafiz (Автор), Hassan, Oskar Hasdinor (Автор), Yahya, Muhd Zu Azhan (Автор), Mohamad Taib, Mohamad Fariz (Автор)
• Формат: ‌
• Опубликовано: Universiti Teknologi MARA Shah Alam, 2020.
• Предметы: Article; PeerReviewed
• Online-ссылка: Link Metadata

The structural, electronic, and optical properties of nickel disulfide (NiS2) and iron (Fe)-doped NiS2 were computed by using first-principles calculations through the density functional theory (DFT) method. The Fe was used as a dopant element to understand the behaviour and the key mechanism of Fe-...