...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Physics, D. Applied Physics: A Europhysics Journal >First principles calculations of the density of states and the optical absorption coefficients of W-doped SnS2
【24h】

First principles calculations of the density of states and the optical absorption coefficients of W-doped SnS2

机译：掺W的SnS2的态密度和光吸收系数的第一性原理计算

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

First principles calculations of the electronic density of state (DOS) and the optical absorption coefficient of SnS2, Sn0.875W0.125S2 and Sn0.75W0.25S2 are presented using the PBE-GGA formalism and the TBmBJ potential. The band gap of SnS2 is found to be 2.1 eV when the TBmBJ potential is used. This value is in excellent agreement with reported experiments. Doping the parent tin disulfide (SnS2) by W atoms is found to produce intermediate bands (IB) in the vicinity of the Fermi level. The calculated optical absorption coefficient is seen to enhance and cover a wide range of energy extending from the infrared red region up to the ultraviolet region irrespective of the type of exchange functional or potential. From the DOS results, the role of the TBmBJ potential is found to correct the values of the band gap and place the IB in the correct position. Consequently, this affects the dependence of the optical absorption coefficient on the energy. Furthermore, it reveals the occurrence of additional optical processes. Our findings support the use of the W-doped SnS2 compounds as intermediate band materials in solar cells applications.
机译：利用PBE-GGA形式和TBmBJ势，对电子态密度（DOS）和SnS2，Sn0.875W0.125S2和Sn0.75W0.25S2的光吸收系数进行了第一性原理计算。当使用TBmBJ电势时，发现SnS2的带隙为2.1eV。该值与报道的实验非常吻合。发现用W原子掺杂母体二硫化锡（SnS2）会在费米能级附近产生中间带（IB）。无论交换功能或电势的类型如何，计算出的光吸收系数都可以增强并覆盖从红外红区到紫外区的大范围能量。从DOS结果中，发现TBmBJ电位的作用是校正带隙值并将IB放置在正确的位置。因此，这影响了光吸收系数对能量的依赖性。此外，它揭示了其他光学过程的发生。我们的发现支持在太阳能电池应用中将掺W的SnS2化合物用作中间带材料。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号