Effects of hydrostatic pressures on the ionization and formation energies of dopants in ZnO and ZnTe

•Impurity levels shallow or deep cannot be distinguished by DFT calculated values.•Shallow levels have smaller pressure derivatives than the band gap and the deep ones.•Pressure can increase the solubility of some dopants in semiconductors.

The effects of hydrostatic pressures on the ionization and formation energies of substitutional dopants N, As and Ga in ZnO and ZnTe are examined by means of first-principle total-energy calculations. The pressure effects on the energy level of dopants are related to their shallow or deep characteristics. The pressure derivatives of hydrogenic impurity levels are nearly one order of magnitude smaller than that of hostʼs band gap, while those of the localized are of the same order as that of hostʼs band gap. The pressure dependencies of formation energies are explained by the volume changes induced by dopants in combination with the bulk modulus B0B0 of host semiconductor.