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Synergistic passivation of MAPbI_(3) perovskite solar cells by compositional engineering using acetamidinium bromide additives
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作者 Kyungeun Jung Weon-Sik Chae +2 位作者 Jae Won Choi Ki Chul Kim Man-Jong Lee 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2021年第8期755-762,I0016,共9页
For the global commercialization of highly efficient and stable perovskite solar cells(PSCs),it is necessary to effectively suppress the formation of various defects acting as nonradiative recombination sources in per... For the global commercialization of highly efficient and stable perovskite solar cells(PSCs),it is necessary to effectively suppress the formation of various defects acting as nonradiative recombination sources in perovskite light-harvesting materials.Interfacial defects between the charge-selective layer and the perovskite are easily formed in the solution process used to fabricate perovskite films.In addition,owing to the difference in thermal expansion coefficients between the substrate and the perovskite film,internal residual tensile stress inevitably occurs,resulting in increased nonradiative recombination.Herein,a simple compositional engineering scheme for realizing efficient and stable PSCs,which incorporates acetamidinium bromide(AABr)as an additive into the MAPbI_(3) lattice,is proposed.As an additive,AABr has been found to provide synergistic multiple passivation for both internal and interfacial defects.AABr was found to effectively release the tensile strain of the MAPbI_(3) film by forming a structure stabilized by NH-I hydrogen bonds,as evidenced by calculations based on density functional theory(DFT).Furthermore,the incorporated AABr additives created a charge carrier recombination barrier to enhance charge collection capability by reducing interfacial defects.Accordingly,a power conversion efficiency(PCE)of 20.18%was achieved using a planar device employing AABr-incorporated MAPbI_(3).This was substantially higher than the 18.32% PCE of a pristine MAPbI_(3)-based device.Notably,unencapsulated PSCs using AABr-incorporated MAPbI_(3) absorbers exhibited excellent long-term stability,maintaining>95% of initial PCE up to 1200 hours in ambient air. 展开更多
关键词 acetamidinium bromide Planar perovskite solar cell Tensile stress Interface passivation Recombination barrier
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四唑负离子与脒正离子复合物稳定性的理论研究 被引量:1
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作者 孙元元 张成华 +1 位作者 薛英 鄢国森 《化学学报》 SCIE CAS CSCD 北大核心 2008年第7期751-756,共6页
采用密度泛函B3LYP/6-31+G(d,p)方法和自洽反应场极化连续模型(PCM)研究四唑负离子与脒类(乙脒或苄脒)正离子形成的两种形式的复合物(末端和侧端)及甲酸根负离子与脒类(乙脒或苄脒)正离子形成的复合物在气相和二甲亚砜(DMSO)溶剂中的稳... 采用密度泛函B3LYP/6-31+G(d,p)方法和自洽反应场极化连续模型(PCM)研究四唑负离子与脒类(乙脒或苄脒)正离子形成的两种形式的复合物(末端和侧端)及甲酸根负离子与脒类(乙脒或苄脒)正离子形成的复合物在气相和二甲亚砜(DMSO)溶剂中的稳定性.在气相中,四唑-乙脒和四唑-苄脒复合物的相互作用能(△E)末端分别比侧端的大3.56和3.72kJ/mol,表明末端复合物稍占优势.甲酸与乙脒和苄脒的复合物的相互作用能(△E)分别比四唑与乙脒和苄脒的复合物的大59.35和58.99kJ/mol,表明脒与甲酸形成复合物时相互作用更强.溶剂DMSO的作用使得所有复合物的相互作用能变小,但脒与四唑的相互作用仍比脒与甲酸的弱.前者的结合常数与后者的相比只有1/315(乙脒)和1/218(苄脒),这与实验结果相一致. 展开更多
关键词 四唑负离子 甲酸根负离子 乙脒正离子 苄脒正离子 密度泛函理论 极化连续模型
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