Recently, crack-free GaN-on-Si growth technology has become increasingly important due to the high demand for power semiconductor devices with high performances. In this paper, we have experimentally optimized the buffer structures such as the AlN nucleation layer and step-graded AlGaN layer for AlGaN/GaN HEMTs on Si (111) substrate by varying growth conditions and thickness, which is very crucial for achieving crack-free GaN-on-Si epitaxial growth. Moreover, an AlGaN back barrier was inserted to reduce the buffer trapping effects, resulting in the enhancement of carrier confinement and suppression of current dispersion. Firstly, the AlN nucleation layer was optimized with a thickness of 285 nm, providing the smoothest surface confirmed by SEM image. On the AlN nucleation layer, four step-graded AlGaN layers were sequentially grown by increasing the Al composition from undermost layer to uppermost layer, meaning that the undermost one was close to AlN, and the uppermost was close to GaN, to reduce the stress and strain in the epitaxial layer gradually. It was also verified that the thicker step-graded AlGaN buffer layer is suitable for better crystalline quality and surface morphology and lower buffer leakage current, as expected. On these optimized buffer structures, the AlGaN back barrier was introduced, and the effects of the back barrier were clearly observed in the device characteristics of the AlGaN/GaN HEMTs on Si (111) substrate such as the transfer characteristics, output characteristics and pulsed I-V characteristics.