Criticality of Symmetry in Rational Design of Chalcogenide Perovskites,The Journal of Physical Chemistry Letters

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Criticality of Symmetry in Rational Design of Chalcogenide Perovskites
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2017-12-28 00:00:00 , DOI: 10.1021/acs.jpclett.7b02589
A. Nijamudheen ₁ , Alexey V. Akimov ₁

Affiliation

Chalcogenide perovskites constitute an emerging class of promising photovoltaic materials that are stable and less toxic than popular lead-halide perovskites. Transition-metal and chalcogenide doping are the possible strategies for improving the photovoltaic properties of these materials via the band gap engineering. At the same time, doping can facilitate nonradiative charge-carrier recombination in these materials, adversely affecting their photovoltaic properties. We report a systematic study of electronic structure and nonadiabatic dynamics in transition-metal- and chalcogenide-doped barium-zirconium-sulfide-based perovskites. The potential of these doping strategies to modulate the performance of photovoltaic materials is explored. Through the detailed analysis of the factors affecting the dynamics, we illustrate how symmetry (both structural and orbital) and decoherence can be critical to furnishing the most favorable properties. The noted factors of symmetry and decoherence may provide new rational design principles for efficient photovoltaics.

中文翻译：

硫属钙钛矿合理设计中对称性的重要性

硫属钙钛矿构成了新兴的有前途的光伏材料，其比流行的卤化铅钙钛矿稳定且毒性更低。过渡金属和硫族化物掺杂是通过带隙工程改善这些材料的光伏性能的可能策略。同时，掺杂可以促进这些材料中的非辐射载流子复合，从而不利地影响其光伏性能。我们报告了过渡金属和硫族元素掺杂的钡-锆-硫化物基钙钛矿中电子结构和非绝热动力学的系统研究。探索了这些掺杂策略在调节光伏材料性能方面的潜力。通过详细分析影响动力学的因素，我们说明了对称性（结构性和轨道性）和退相干对于提供最有利的属性至关重要。提到的对称性和退相干性因素可以为有效的光伏提供新的合理设计原则。

更新日期：2017-12-28

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