How do you calculate the band gap?

Answer 1

The band gap can be calculated using various methods, with the most common being optical absorption spectroscopy and electrical conductivity measurements. In optical absorption spectroscopy, the band gap is determined by identifying the energy at which absorption begins in the material's spectrum, indicating the energy required to excite an electron from the valence band to the conduction band. Alternatively, in electrical conductivity measurements, the band gap can be inferred from the temperature dependence of the conductivity, applying the Arrhenius equation to determine the activation energy. For semiconductors, the band gap can also be calculated using techniques like density functional theory (DFT) in computational modeling.