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A systematic theoretical study is presented for the electronic, mechanical, and optical properties of cubic Ti3N4, Zr3N4, and Hf3N4 with the Th3P4 structure in the framework of density functional theory. The calculated band structures of Ti3N4, Zr3N4, and Hf3N4 show the indirect band gaps of 0.268, 0.909, and 1.00eV, respectively. Furthermore, the optical properties for all three materials were calculated and analyzed in detail. The calculated results are well consistent with available experimental data. Also, it is shown that all these materials have relatively large static dielectric constants at zero frequency, rendering them potential applications in microelectronic devices.

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The tuning of structural, optical, and electrical properties of Al-doped ZnO films deposited by atomic layer deposition technique is reported in this work. With the increasing Al doping level, the evolution from (002) to (100) diffraction peaks indicates the change in growth mode of ZnO films. Spectroscopic ellipsometry has been applied to study the thickness, optical constants, and band gap of AZO films. Due to the increasing carrier concentration after Al doping, a blue shift of band gap and absorption edge can be observed, which can be interpreted by Burstein-Moss effect. The carrier concentration and resistivity are found to vary significantly among different doping concentration, and the optimum value is also discussed. The modulations and improvements of properties are important for Al-doped ZnO films to apply as transparent conductor in various applications.Electronic supplementary materialThe online version of this article (doi:10.1186/s11671-016-1625-0) contains supplementary material, which is available to authorized users.

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