Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation
Structural features such as the shape, the lattice constant, the bond length, the total energy per cell, and the energy bandgap (Eg) of C13H8OS-X are studied by the calculating Partial Density Of States (PDOS), and DOS package of the Material Studio (MS) software. Calculations show that the bond len...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Taylor & Francis Group
2021-01-01
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| Series: | Designed Monomers and Polymers |
| Subjects: | |
| Online Access: | http://dx.doi.org/10.1080/15685551.2021.1877431 |