当前位置: X-MOL 学术J. Mater. Chem. A › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Anti-perovskite carbides Ca6CSe4 and Sr6CSe4 for photovoltaics with similar optoelectronic properties to MAPbI3
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2022-09-21 , DOI: 10.1039/d2ta05789a
Wen-hui Guo 1 , Hong-xia Zhong 2 , Juan Du 1 , Yao-hui Zhu 3 , Shi-ming Liu 1 , Yong He 1 , Chong Tian 1 , Min Zhang 4 , Xinqiang Wang 1 , Jun-jie Shi 1
Affiliation  

Anti-perovskites with better stability than halide perovskites demonstrate great potential as stable photovoltaic materials. In recent years, a few anti-nitride and -oxide perovskites have been designed as solar cell absorbers, however, anti-carbide perovskites have yet to be investigated for photovoltaic applications. Herein, through first-principles calculations, environmentally friendly anti-perovskite carbides M6CCh4 (M = Ca, Sr, Ba; Ch = S, Se, Te) with good stability are anticipated, which arise from the stable Cs4PbX6-perovskite structure. Unlike the isolated [PbX6] octahedra in Cs4PbX6, the covalent bonding feature of C–Ch bonds makes the [M6C] octahedra connected in M6CCh4 advantageous for photo-induced carrier transport. They also show low carrier effective mass (0.2m0), small exciton binding energy (30–80 meV), and strong dielectric screening, causing high carrier mobility up to 300 cm2 V−1 s−1. Among the M6CCh4 anti-perovskites, Ca6CSe4 and Sr6CSe4 with similar optoelectronic properties to MAPbI3 (MA = CH3NH3) are screened as the best single-junction solar-cell absorbers. Their suitable direct bandgap (1.50 eV) and dipole-allowed optical transitions between band edges result in strong visible-light absorption (2 × 105 cm−1). The large simulated power conversion efficiency of 31% is implemented in Ca6CSe4 and Sr6CSe4. The prediction of anti-carbide perovskites M6CCh4 provides a novel perspective on high-performance optoelectronic materials.

中文翻译:

用于光伏的反钙钛矿碳化物 Ca6CSe4 和 Sr6CSe4,具有与 MAPbI3 相似的光电特性

具有比卤化物钙钛矿更好的稳定性的反钙钛矿显示出作为稳定光伏材料的巨大潜力。近年来,一些抗氮化物和氧化钙钛矿被设计为太阳能电池吸收剂,然而,抗碳化物钙钛矿尚未被研究用于光伏应用。在此,通过第一性原理计算,预计由稳定的Cs 4 PbX 6产生的具有良好稳定性的环保型抗钙钛矿碳化物M 6 CCh 4 (M = Ca, Sr, Ba; Ch = S, Se, Te) -钙钛矿结构。与Cs 4 PbX 6中孤立的 [PbX 6 ] 八面体不同,C-Ch 键的共价键合特征使得 [M6 C]八面体连接在M 6 CCh 4中,有利于光致载流子传输。它们还表现出低载流子有效质量 (0.2 m 0 )、小激子结合能 (30-80 meV) 和强介电屏蔽,导致高达 300 cm 2 V -1 s -1的高载流子迁移率。在M 6 CCh 4抗钙钛矿中,Ca 6 CSe 4和Sr 6 CSe 4具有与MAPbI 3相似的光电特性(MA = CH 3 NH 3) 被筛选为最好的单结太阳能电池吸收器。它们合适的直接带隙(1.50 eV)和带边缘之间的偶极子允许光学跃迁导致强可见光吸收(​​2 × 10 5 cm -1)。在 Ca 6 CSe 4和 Sr 6 CSe 4中实现了 31% 的大模拟功率转换效率。抗碳化物钙钛矿 M 6 CCh 4的预测为高性能光电材料提供了新的视角。
更新日期:2022-09-21
down
wechat
bug