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. V C 2015 AIP Publishing LLC. [http://dx.Zinc oxide (ZnO) is a wide band gap semiconductor with a large exciton binding energy at room temperature. Recently, doped ZnO thin film has attracted great attention because of its application as transparent electrodes for flat panel displays and photovoltaic cells, 1,2 which motivates us to extensively study the optical properties of doped ZnO films, such as plasma frequency and optical band gap.Generally, the optical band gap of doped transparent conductive oxide (TCO) films can be larger or smaller than that of the undoped films. Most of the studies attribute the shift of band gap to two competing effects: the BursteinMoss (BM) effect 3,4 from partial filling of the states at the bottom of the conduction band and the band gap renormalization (BGR) effect 5 due to different many-body interactions. However, other effects, like strain, can also affect the optical band gap of films significantly. If only the carrier concentration is taken into consideration, it could lead to an inaccurate analysis on the change of optical band gap, as presented in many previous studies. 6,7 Since stress occurs inevitably due to the defects and impurities in the films and leads to the changes in the electrical and optical properties of the thin films, "stress engineering" has been widely employed in the design of electronic devices to modulate the optical band gap by introducing some impurities. Despite the significance to understand the effect of stress on the band gap, there are few reports on first-principles theoretical study of Ga-doped ZnO (GZO) thin films to illuminate the effect of stress on the electronic structures. Nevertheless, this work presents a systematical study of the optical band gap shift in GZO thin films based on the combination of experimental study and first-principles calculation.GZO thin films were deposited on glass substrates by RF magnetron sputtering using a GZO ceramic target (Ga 2 O 3 : ZnO ¼ 3:97 wt. %, U 55 Â 5 mm, purity of 99.99%) for a deposition time from 15 to 45 min, in steps of 10 min.The distance between the substrate and the target was kept to be 60 mm. The GZO film samples were deposited in the vacuum chamber under a pressure of 7.5 Â 10 À4 Pa, followed by the introduction of 99.99% pure argon at a flow rate of 150 sccm. The sputtering was carried out under a pressure of 1.5 P...