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.]

• Main Authors: Ab Malik Marwan, Nur Aisyah (Author), Md Jahangir Alam, Nurakma Natasya (Author), Samat, Mohd Hazrie (Author), Mohyedin, Muhammad Zamir (Author), Hussin, Nur Hafiz (Author), Hassan, Oskar Hasdinor (Author), Yahya, Muhd Zu Azhan (Author), Mohamad Taib, Mohamad Fariz (Author)
• Format: Book
• Published: Universiti Teknologi MARA Shah Alam, 2020.
• Subjects: Article; PeerReviewed
• Online Access: 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-...