通过亚晶格混合调节光电子性能的无机化物双矿
Christopher J Bartel1, Jacob M Clary1, Christopher Sutton2
1Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80309, United States.
Journal of the American Chemical Society
|February 25, 2020
概括
研究人员确定了用于光电子的稳定,无毒的双矿. 由于独特的电子结构,三化合物具有可调的光学特性.
科学领域:
- 材料科学
- 固态物理
- 计算化学
背景情况:
- 全无机化物双矿为光电子设备提供了稳定,少有毒的混合矿替代品.
- 开发具有理想光电子特性的新材料需要有效的选和预测方法.
研究的目的:
- 通过计算对二双矿 (Cs2BB'Cl6) 的稳定性和光电子适用性进行选.
- 识别非有毒,可合成的双矿组合物,具有最佳的光电应用带间隙.
- 研究三双矿的独特光学特性和底层电子结构.
主要方法:
- 统计学学习一个容忍因子 (τ) 来预测矿的稳定性.
- 通过分解度来评估热力学稳定性的第一原则计算.
- 混合密度函数理论 (HSE06) 用于频段间隙计算.
- 使用GW-Bethe-Salpeter方程 (GW-BSE) 来分析激子的结合能.
主要成果:
- 从最初的903组中确定了311个稳定的Cs2BB'Cl6化合物.
- 预计有261种化合物可合成,其中47种无毒且具有合适的带隙 (1-3 eV).
- 三重Cs2[Alk]+[TM]3+Cl6化合物具有显著的光学特性,包括大,可调节的激子结合能.
结论:
- 通过计算确定了大量稳定和可合成的全无机双矿.
- 由于其可调节的光学特性,三双石代表了光电子材料的有希望的类别.
- 在三化合物中混合后产生的独特电子结构使其具有理想的光电子特性.
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