| 钙钛矿CsPbX3(X=Cl,Br,I)与五环石墨烯范德瓦耳斯异质结的界面相互作用和光电性能的第一性原理研究 |
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| 引用本文： | 吴甜,姚梦丽,龙孟秋.钙钛矿CsPbX3(X=Cl,Br,I)与五环石墨烯范德瓦耳斯异质结的界面相互作用和光电性能的第一性原理研究[J].物理学报,2021(5):269-277. |
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| 作者姓名： | 吴甜 姚梦丽 龙孟秋 |
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| 作者单位： | 中南大学物理与电子学院;中南大学先进材料超微结构与超快过程研究所 |
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| 基金项目： | 国家自然科学基金(批准号:21673296);中南大学自由探索创新项目(批准号:2020zzts371)资助的课题. |
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| 摘 要： | 异质结工程是一种提高半导体材料光电性能的有效方法.本文构建了全无机钙钛矿CsPbX3(X=Cl,Br,I)和二维五环石墨烯penta-graphene(PG)的新型范德瓦耳斯(vdW)异质结,利用第一性原理研究了CsPbX3-PG异质结不同界面接触的稳定性,进而计算了稳定性较好的Pb-X接触界面异质结的电子结构和光电性能.研究结果表明,CsPbX3-PG(X=Cl,Br,I)异质结具有II型能带排列特征,能级差距由Cl向I逐渐缩小,具有良好的光生载流子分离能力和电荷输运性质.此外,研究发现CsPbX3-PG异质结能有效拓宽材料的光吸收谱范围,并能显著提高其光吸收能力,尤其是CsPbI3具有最优的光吸收性能.经理论估算,CsPbX3-PG的光电功率转换效率(PCE)可高达21%.这些结果表明,全无机金属卤化物钙钛矿CsPbX3-PG异质结可以有效地提高半导体材料的光电性能,预期在光电转换器件中具有重要的应用潜力.
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| 关 键 词： | 钙钛矿CsPbX3 五环石墨烯 范德瓦耳斯异质结 光电性能 |
First principle calculations of interface interactions and photoelectric properties of perovskite CsPbX3(X=Cl,Br,I)and penta-graphene van der Waals heterostructures |
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| Wu Tian,Yao Meng-Li,Long Meng-Qiu.First principle calculations of interface interactions and photoelectric properties of perovskite CsPbX3(X=Cl,Br,I)and penta-graphene van der Waals heterostructures[J].Acta Physica Sinica,2021(5):269-277. |
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| Authors: | Wu Tian Yao Meng-Li Long Meng-Qiu |
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| Affiliation: | (School of Physics and Electronics,Central South University,Changsha 410083,China;Institute of Super-microstructure and Ultrafast Process in Advanced Materials,Changsha 410083,China) |
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| Abstract: | Heterostructure engineering is an effective strategy to improve the optoelectronic properties of semiconductor materials.We propose a van der Waals(vdW)heterostructure based on perovskite CsPbX3(X=Cl,Br,I)and two-dimensional penta-graphene(PG),and investigate the stabilities of two kinds of interface contacts(Pb-X and Cs-X)by first-principles calculations.And we also study the electronic structures and optoelectronic properties of CsPbX3-PG heterostructures with stabler Pb-X interface.Our results show that all the CsPbX3(X=Cl,Br,I)-PG heterostructures possess the type-Ⅱ band arrangement,that the energy level gap is gradually narrowed from Cl to I,and that there are good photogenerated carrier separation ability and charge transport property.Moreover,the absorption spectrum of CsPbX3-PG heterostructures can be broadened and the optical absorption ability is effectively improved.The power conversion efficiency(PCE)of CsPbX3-PG can increase up to 21% given by theoretical estimation.These results indicate that the optoelectronic properties of the all-inorganic metal halide perovskite CsPbX3-PG heterostructures can be effectively improved,which would become a potential candidate for high-performance photoelectric conversion devices.s. |
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| Keywords: | perovskite CsPbX3 penta-graphene van der Waals heterostructure optoelectronic property |
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