...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Chemical trends of the band gaps of idealized crystal of semiconducting silicon clathrates, M_8Si_(38)A_8 (M = Na, K, Rb, Cs; A = Ga, Al, In), predicted by first-principle pseudopotential calculations
【24h】

Chemical trends of the band gaps of idealized crystal of semiconducting silicon clathrates, M_8Si_(38)A_8 (M = Na, K, Rb, Cs; A = Ga, Al, In), predicted by first-principle pseudopotential calculations

机译：通过第一性原理pseudo势计算预测的半导体包合物M_8Si_（38）A_8（M = Na，K，Rb，Cs; A = Ga，Al，In）的理想晶体带隙的化学趋势

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

We have calculated the band structures of Si clathrate, M_8Si_(38)Ga_8 (M = Na, K, Rb, and Cs), using the density-functional theory under the generalized gradient corrected local density approximation, where M is the encapsulated guest alkali atom. They are found to be indirect semiconductors with the calculated gaps (E_g) from 0.45 to 0.89 eV, which should be compared to the calculated gap of 0.65 eV of crystalline Si with the diamond structure. The gaps become wider with the promotion to the heavier guest alkali atoms and the reasons of gap widening are discussed using the calculated dependence of E_g on the cell-volume of guest-free silicon clathrate (Si_(46)). Effect of the substitutional elements in the clathrate framework (Al and In in place of Ga) was also discussed.
机译：我们使用密度泛函理论在广义梯度校正局部密度近似下计算了Si包合物M_8Si_（38）Ga_8（M = Na，K，Rb和Cs）的能带结构，其中M是封装的客体碱原子。发现它们是具有计算的间隙（E_g）为0.45至0.89 eV的间接半导体，应将其与具有金刚石结构的晶体Si的计算的间隙0.65 eV进行比较。随着重金属客体碱原子的增加，缝隙变得更宽，并使用计算得出的E_g对无客体笼形硅酸盐的细胞体积的依赖性讨论了缝隙扩大的原因（Si_（46））。还讨论了取代元素在笼形框架中的作用（Al和In代替Ga）。

著录项

相似文献

  • 外文文献
  • 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