【摘要】 具有优良热红外透明性的ZnS是一种重要的宽禁带半导体材料,在电致发光以及荧光效应方面有很大的潜力,因此被广泛用于发光器件和光催化等领域。对于ZnS进行适当的掺杂能有效改变其发光和吸收性能,从而让其作为发光材料拥有更大的应用价值。本工作应用基于密度泛函理论的第一性原理,计算并对比分析了纯净ZnS以及Ag掺杂浓度分别为3.125%、9.375%、25%、50%的ZnS的晶体学结构、电子性质以及光学性质。研究结果表明,更高的掺杂浓度能有效降低禁带宽度,并增强ZnS在红外波段的光学吸收与反射。本研究为制备Ag掺杂ZnS半导体提供了理论依据,针对不同需求调节掺杂浓度以制备特定性能的ZnS晶体。更多还原

【Abstract】 ZnS, which has excellent thermal infrared transparency, is an important semiconductor material with wide band gap. It has great potential in electroluminescence and fluorescence effects, and is therefore widely used in the fields of light-emitting devices and photocatalysis. Appropriate doping of ZnS can effectively change its luminescence and absorption properties, which makes it more widely used as a luminescent mate-rial. Based on the first principles and the density functional theory, the crystallographic structure, electronic properties and optical properties of ZnS with Ag doping concentrations of 0%, 3.125%, 9.375%, 25% and 50% respectively, were calculated and compared. The results show that higher doping concentration can effectively reduce the band gap and enhance the absorption and reflection of ZnS in the infrared band. This study provides a theoretical basis for the preparation of Ag-doped ZnS semiconductors.更多还原