Stress-induced anomalous shift of optical band gap in Ga-doped ZnO thin films: Experimental and first-principles study

Abstract

In this work, highly c-axis oriented Ga-doped ZnO thin films have been deposited on glass substrates by RF magnetron sputtering under different sputtering times. The optical band gap is observed to shift linearly with the electron concentration and in-plane stress. The failure of fitting the shift of band gap as a function of electron concentration using the available theoretical models suggests the in-plane stress, instead of the electron concentration, be regarded as the dominant cause to this anomalous redshift of the optical band gap. And the mechanism of stress-dependent optical band gap is supported by the first-principles calculation based on density functional theory.