Comparisons of ZnO codoped by group IIIA elements (Al, Ga, In) and N: a first-principle study

Abstract

The electronic structures and effective masses of the N mono-doped and Al-N, Ga-N, In-N codoped ZnO system have been calculated by a first-principle method, and comparisons among different doping cases are made. According to the results, the impurity states in the codoping cases are more delocalised compared to the N mono-doping case, which means a better conductive behaviour can be obtained by codoping. Besides, compared to the Al-N and Ga-N codoping cases, the hole effective mass of In-N codoped system is much smaller, indicating the p-type conductivity can be more enhanced by In-N codoping.

Investigation of characteristics of ZnO:Ga nanocrystalline thin films with varying dopant content

“…According to these values, it can be clearly proven that the covalent bond length between Zn and O ions has changed with Ga doping concentration inversely. These results are in accordance with other studies [29,31,33,34]. In Table 1, fluctuations can be observed in the c-axis orientations with Ga-doping concentration.…”

First-principles study on the effect of high In doping on the conductivity of ZnO

“…Kim and Park [14] studied the large and abrupt optical band gap variation in In-doped ZnO based on first-principles. Li et al [15] calculated the electronic structures and effective mass values of the N mono-doped and Al-N, Ga-N, In-N codoped ZnO system by first-principle method. However, there is little research about the effect of high In doping on the conductivity of ZnO based on first-principles.…”

First-principles study of optical properties in Ca-doped ZnO alloys

“…Doped ZnO has become a new trend in research and in technological applications, as its electronic and optical properties can be greatly improved. For example, In, Ga, and Al doped ZnO improves electric and optical properties for transparent high-power electronic devices [5][6][7]. Several theoretical studies have shown that Cd-doped ZnO achieves redshifts at the onset of optical absorption spectra [8][9][10].…”