Yu Jianyuan, Wang Yingeng, Huang Yan, Wang Xiuwen, Guo Jing, Yang Jingkai, Zhao Hongli
College of Materials Science and Engineering, Yanshan University, Qinhuangdao 066004, China.
Department of Environmental and Chemical Engineering, Tangshan University, Tangshan, Hebei 063000, China.
Beilstein J Nanotechnol. 2020 Sep 3;11:1321-1328. doi: 10.3762/bjnano.11.116. eCollection 2020.
Crystal structure and electronic properties of SnO doped with non-metal elements (F, S, C, B, and N) were studied using first-principles calculations. The theoretical results show that doping of non-metal elements cannot change the structure of SnO but result in a slight expansion of the lattice volume. The most obvious finding from the analysis is that F-doped SnO has the lowest defect binding energy. The doping with B and S introduced additional defect energy levels within the forbidden bandgap, which improved the crystal conductivity. The Fermi level shifts up due to the doping with B, F, and S, while the Fermi level of SnO doped with C or N has crossed the impurity level. The Fermi level of F-doped SnO is inside the conduction band, and the doped crystal possesses metallicity. The optical properties of SnO crystals doped with non-metal elements were analyzed and calculated. The SnO crystal doped with F had the highest reflectivity in the infrared region, and the reflectance of the crystals doped with N, C, S, and B decreased sequentially. Based on this theoretical calculations, F-doped SnO is found to be the best photoelectric material for preparing low-emissivity coatings.
采用第一性原理计算研究了掺杂非金属元素（F、S、C、B和N）的SnO的晶体结构和电子性质。理论结果表明，非金属元素的掺杂不会改变SnO的结构，但会导致晶格体积略有膨胀。分析中最明显的发现是，F掺杂的SnO具有最低的缺陷结合能。B和S的掺杂在禁带中引入了额外的缺陷能级，提高了晶体的导电性。由于B、F和S的掺杂，费米能级上移，而C或N掺杂的SnO的费米能级穿过了杂质能级。F掺杂的SnO的费米能级位于导带内，掺杂晶体具有金属性。分析并计算了掺杂非金属元素的SnO晶体的光学性质。F掺杂的SnO晶体在红外区域具有最高的反射率，而N、C、S和B掺杂的晶体的反射率依次降低。基于此理论计算，发现F掺杂的SnO是制备低发射率涂层的最佳光电材料。
