在金属化物佩洛夫斯基特中粘合的镜子
Maarten G Goesten1, Roald Hoffmann1
1Department of Chemistry and Chemical Biology , Cornell University , 259 East Avenue , Ithaca , New York 14853-1301 , United States.
Journal of the American Chemical Society
|September 13, 2018
概括
我们揭示了金属化物中轨道相互作用如何控制波段间隙. 这种理解为高级应用提供了对调整材料特性的见解.
科学领域:
- 材料科学
- 固态物理
- 计算化学
背景情况:
- 金属化物矿 (ABX3) 是光电子应用的有希望的材料.
- 了解它们的电子结构,特别是频段间隙,对于设备优化至关重要.
研究的目的:
- 探索ABX3矿中的化学结合和带隙.
- 提供基于对称性的结合分析,将化学和物理特性联系起来.
主要方法:
- 详细的第一原则计算.
- 基于对称性的定性结合分析.
- 带结构计算,包括标量相对论效应.
主要成果:
- 由金属化物轨道相互作用驱动的特征带镜.
- 证明这些镜子控制了价值带的最大值和导电带的最小值.
- 显示这些特征的强度跨越不同的和格子扭曲.
- 预测了阴离子和化物变异对带间隙的影响.
结论:
- 轨道相互作用和带镜可以提供带隙形成的直观化学图像.
- 这种分析使得金属化物矿的带隙工程能够合理化.
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