中文摘要：

采用基于密度泛函理论的第一性原理计算方法,对掺Fe和（或）Cd的闪锌矿型Zn S的电子结构进行了计算。计算结果表明,纯闪锌矿的禁带宽度为2.85 e V;掺Fe浓度为3.125%的闪锌矿禁带宽度为2.58 e V,且Fe的3d和S的3p轨道杂化在禁带中引入了两条杂质能级;随着掺Fe量的增加,杂质能级的宽度和峰高也随之增大;掺Cd闪锌矿的禁带宽度为2.68 e V,并在下价带底引入一条杂质能级;Fe/Cd共掺杂的闪锌矿禁带宽度为2.49 e V,在禁带中出现的两条施主杂质能级可提高闪锌矿的可见光响应及催化能力。计算结果为深入探讨天然闪锌矿的可见光催化机制提供了理论支持。

英文摘要：

In this study, the authors investigated the electronic structures of Fe- and / or Cd-doped sphalerite Zn S by first-principles calculations. Theoretical results show that the band gap of pure sphalerite is 2. 85 e V. The results show that Fe-doped sphalerite Zn S with a doping amount of 3. 125% has a band gap of 2. 58 e V, and the hybridization of Fe 3d and S 3p orbital introduces two intermediate bands in the middle of the forbidden band. With the increase of the amount of Fe-doped, the width and peak height of intermediate bands also increase. The band gap of Cd-doped sphalerite is reduced to 2. 68 e V, and the intermediate band below the bottom of the forbidden band is due to the hybridization of Cd 4d and S 2p orbital. Fe- and Cd-codoping reduces the band gap of sphalerite to 2. 49 e V, and two donor levels in band gap can improve responding capability to visible light of sphalerite. These results provide theoretical supports for better understanding of photocatalytic mechanism of Fe- and Cd-doped natural sphalerite under visible light.