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作为光学透明的n型材料的化物纳米及其内体金属衍生物
Leighton O Jones1, Martín A Mosquera1, Bo Fu1
1Department of Chemistry and the Materials Research Center , Northwestern University , Evanston , Illinois 60208 , United States.
Journal of the American Chemical Society
|January 5, 2019
概括
使用替代剂的 (Ge) 纳米提供稳定的n型半导体特性,克服碳和材料的局限性. 这些新型无机具有很高的电子亲和度和透明度, 显示了先进电子和能量存储的潜力.
科学领域:
- 计算材料科学
- 无机纳米材料化学
- 固态物理
背景情况:
- 传统的基于碳和的n型材料面临着基离子不稳定的挑战.
- 开发稳定,高性能的n型半导体对于先进的电子应用至关重要.
研究的目的:
- 探索基于 (Ge) 的分子纳米作为n型材料的稳定替代品.
- 研究化Ge纳米的电子,光学和稳定性.
- 评估这些纳米作为宿主-客户系统以及在半导体和透明电极中的应用潜力.
主要方法:
- 用密度函数理论 (DFT) 计算来建模和分析GenFn纳米的特性.
- 计算包括电子亲和度,HOMO-LUMO间隙,光学透明度的兴奋状态以及外体和内体异构体的稳定性.
- 用各种原子 (Li,He,Cs,Bi) 的宿主-客人相互作用进行了计算研究.
主要成果:
- 化Ge纳米具有高电子亲和度 (2.5-5.5 eV) 和可调的HOMO-LUMO间隙 (1.6-3.2 eV).
- LUMO移位表明适合作为电子受体,类似于富勒伦;子是UV可见的透明.
- 内热等离子体比外热等离子体稳定得多,对一些客原子 (例如,He) 具有外热形成能量.
结论:
- 化纳米为n型半导体应用提供了一个有前途的,稳定的平台.
- 它们的电子和光学特性,以及内体形状的增强稳定性,表明它们在透明电极和能量存储中具有实用性.
- 这些发现为新型无机材料设计打开了道路,克服了现有的n型半导体的局限性.
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