AZO, MZO and MAZO, the new photosensitive materials prepared by aluminum or molybdenum doping zinc oxide, has received attention due to its potential as a transparent conductive layer for thin film solar cells. In this present, the effects of Al and Mo doping on the structure, electronic and photoelectric properties of ZnO were studied by means of the first-principles method based on density functional theory (DFT). The results indicated that the doping systems were n-type semiconductor, and the carrier concentration and conductivity of AZO, MZO and MAZO were remarkably improved. More interestingly, compared with Al doping, only small amount of Mo doping concentration could make MZO and MAZO possess higher carrier concentration and conductivity. Furthermore, the investigation results of the optical properties showed that Mo doping deteriorated the optical properties of the transparent conductive films in the visible spectrum. Whilst, the transmittance of AZO deteriorated in the long-wavelength (LW) region of visible spectrum, and ameliorated in the short-wavelength (SW) region. Significantly, MAZO had high transmittance in the whole visible range after Al and Mo co-doping, which means MAZO thin films possessed excellent transparency as well as high conductivity. Investigation results contribute theoretically to the preparation of MAZO transparent conductive films.

由铝或钼掺杂的氧化锌制备的新型光敏材料AZO，MZO和MAZO由于其作为薄膜太阳能电池的透明导电层的潜力而备受关注。目前，基于密度泛函理论（DFT）的第一性原理研究了Al和Mo掺杂对ZnO的结构，电子和光电性能的影响。结果表明，掺杂体系为n型半导体，显着提高了AZO，MZO和MAZO的载流子浓度和电导率。更有趣的是，与Al掺杂相比，只有少量的Mo掺杂浓度才能使MZO和MAZO具有更高的载流子浓度和电导率。此外，光学性质的研究结果表明，Mo掺杂使透明导电膜的可见光谱的光学性质劣化。同时，AZO的透射率在可见光谱的长波（LW）区域恶化，而在短波（SW）区域改善。值得注意的是，在铝和钼共掺杂后，MAZO在整个可见光范围内具有高透射率，这意味着MAZO薄膜具有出色的透明性和高导电性。研究结果在理论上有助于制备MAZO透明导电膜。值得注意的是，在铝和钼共掺杂后，MAZO在整个可见光范围内具有高透射率，这意味着MAZO薄膜具有出色的透明性和高导电性。研究结果在理论上有助于制备MAZO透明导电膜。值得注意的是，在铝和钼共掺杂后，MAZO在整个可见光范围内具有高透射率，这意味着MAZO薄膜具有出色的透明性和高导电性。研究结果在理论上有助于制备MAZO透明导电膜。