Sb、Sm共掺杂SnO2的电子结构与光学性质第一性原理研究

采用基于密度泛函理论的第一性原理计算方法，构建了Sm、Sb及Sm和Sb共掺杂SnO₂超晶胞模型，研究了经过几何优化后的各掺杂体系的焓变值、能带结构、态密度、电荷布居、介电常数、吸收系数、反射率等光电性质.结果表明：Sm和Sb的掺杂可以有效地提升SnO₂的导电性能，且Sb和Sm共掺杂体系的电学性能最佳. Sm和Sb掺杂还可以增加SnO₂在红外波段的电子极化能力和电子跃迁概率，提升了红外反射率，且共掺杂体系的电子束缚能力最强、反射率最高.这为SnO₂基光电材料的研制提供了一定的理论依据.

First-principles study on electronic structure and optical properties of Sb, Sm Co-doped SnO2

Based on the first-principles calculation method of density functional theory, the supercell models of Sm, Sb and Sm and Sb co-doped SnO2 were constructed to study the enthalpy change value, energy band structure, state density, charge population, dielectric constant, absorption spectra and reflectivities of various doping SnO2 systems after geometric optimization. The results show that the doping of Sm and Sb can effectively improve the conductivity of SnO2, and the electrical performance of Sb and Sm co-doping system is the best. Sm and Sb doping can also improve the electron polarization ability and electron transition probability of SnO2 in the infrared band, and increase the infrared reflectivity. Moreover, the co-doping system has the strongest electron binding ability and the highest reflectivity. This provides a theoretical basis for the development of SnO2 based optoelectronic materials.