Electronic structures and optical properties of TM (Cr, Mn, Fe or Co) atom doped ZnSe nanosheets
Electronic structures and optical properties of TM (Cr, Mn, Fe or Co) atom doped ZnSe nanosheets
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DOI：
10.1039/c5ra20223j
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发表时间：
2015-12
期刊：
影响因子：
3.9
通讯作者：
Xin-lian Chen;Bao-jun Huang;Yong Feng;Pei-ji Wang;Chang-wen Zhang;Ping Li
中科院分区：
文献类型：
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作者：
Xin-lian Chen;Bao-jun Huang;Yong Feng;Pei-ji Wang;Chang-wen Zhang;Ping Li
用第一性原理计算方法研究了原始和过渡金属(TM)原子掺杂的锌硒纳米片(ZnSeNSs)的电子结构和光学性质。结果表明，纯净的ZnSeNSs是非磁性的直接带隙半导体，而掺Mn、Fe和Co的ZnSeNSs都是自旋极化的，而掺铬的是半金属的，自旋极化电流为100%。与未掺杂、掺Fe或掺Mn的ZnSeNSs相比，掺铬或掺钴的ZnSeNSs可以改善材料的吸收性能，拓宽吸收范围。此外，还观察到了红移现象。这些结果可以为红外和可见光光电纳米器件的设计和制备提供重要的参考。
The electronic structures and optical properties of pristine and transition-metal (TM) atom doped ZnSe nanosheets (ZnSeNSs) have been studied based on first-principles calculations. The results indicate that the pristine ZnSeNSs are nonmagnetic direct gap semiconductors, while Mn, Fe or Co doped ZnSeNSs are all spin-polarized, and the Cr doped one is half-metallic with 100% spin-polarized currents. Cr or Co doped ZnSeNSs can improve the absorption properties and broaden the absorption range, compared to pristine, Fe or Mn doped ZnSeNSs. Moreover, red-shift phenomena are observed. These results can provide an important reference for designing and fabricating infrared and visible photoelectric nanodevices.