band gap prediction

What Factors Influence the Band Gap?

Several factors can influence the band gap of a material:
1. Chemical Composition: The elements constituting the material play a significant role. For instance, materials with heavier atoms generally have smaller band gaps.
2. Crystal Structure: The arrangement of atoms in the crystal lattice can affect the band gap. Different polymorphs of the same material can exhibit different band gaps.
3. Defects and Doping: Introducing defects or doping with other elements can modify the band gap by creating new energy levels within the band structure.
4. Temperature and Pressure: These physical conditions can alter the band gap by changing the lattice parameters and electron-phonon interactions.

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