Density functional theory study of the electronic and optical properties of Si incorporated SnO2

Abstract

The effect of Si concentration on the electronic and optical properties of Si incorporated SnO2 was investigated by density functional theory. SnO2 maintained the direct bandgap after Si incorporation, and the value of bandgap enlarged as the Si concentration increased. The formation of the Si–O covalent bond could reduce electron losses of Sn atoms that resulted in the decrease of electron concentration of SnO2 through the density of states and charge density analysis. On the basis of the calculation results of the optical properties including the dielectric function, refractive index, reflectivity, absorption, and electron energy-loss spectrum, the values of these parameters were reduced at a low energy region and these curves gradually shifted toward high energy as the Si concentration increased. It suggested that the optical properties of SnO2 could be improved by the Si atom over the infrared and visible spectra.

Research progress of tin oxide-based thin films and thin-film transistors prepared by sol-gel method

“…该技术优势在于不需要考虑基板形状和材质, 薄膜 可直接图形化, 数字化控制喷墨, 精确定位, 减少 了溶液和材料的浪费, 有效地降低了制造成本和时 间. 但它的缺点在于薄膜受到"咖啡环效应"影响, 导致薄膜均匀性差 [18] ; 喷嘴容易堵塞, 需要浪费大 量的墨水清洗喷头和经常性更换喷头 [44] .…”

“…未来薄膜制备朝大面积、低成本化 方向发展, 真空技术难以满足需求. 与真空技术相 比, 溶胶-凝胶法具有工艺简单、设备要求低、生产 成本低等优点, 且比较容易通过溶液成分设计实现 薄膜性能的调控, 符合未来薄膜制备技术的发展 要求 [18] . 4.7193 Å, c = 3.2105 Å [19] .…”