Journal ArticleDOI
Shallow Iodine Defects Accelerate the Degradation of α-Phase Formamidinium Perovskite
Shaun Tan,Ilhan Yavuz,Marc H. Weber,Tianyi Huang,Chung Hao Chen,Chung Hao Chen,Rui Wang,Hao Cheng Wang,Hao Cheng Wang,Jeong Hoon Ko,Selbi Nuryyeva,Jingjing Xue,Yepin Zhao,Kung-Hwa Wei,Jin-Wook Lee,Yang Yang +15 more
TLDR
In this article, the authors show that shallow iodine interstitial defects (I i ) can be generated unintentionally during commonly used post-fabrication treatments, which can lower the cubic-to-hexagonal transformation barrier of FAPbI3-based perovskites to accelerate its phase degradation.About:
This article is published in Joule.The article was published on 2020-11-18. It has received 127 citations till now. The article focuses on the topics: Formamidinium & Perovskite (structure).read more
Citations
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Journal ArticleDOI
Defect compensation in formamidinium–caesium perovskites for highly efficient solar mini-modules with improved photostability
TL;DR: In this paper, the authors improved the photostability by adding slightly excessive AX (at a molar percentage of 0.25% to Pb2+ ions), where A is formamidinium or caesium and X is iodine.
Journal ArticleDOI
Two birds with one stone: dual grain-boundary and interface passivation enables >22% efficient inverted methylammonium-free perovskite solar cells
Saba Gharibzadeh,Paul Fassl,Ihteaz M. Hossain,Pascal Rohrbeck,Markus Frericks,Moritz Schmidt,Motiur Rahman Khan,Tobias Abzieher,Bahram Abdollahi Nejand,Fabian Schackmar,Osbel Almora,Thomas Feeney,Roja Singh,Dirk Fuchs,Uli Lemmer,Jan P. Hofmann,Stefan A. L. Weber,Ulrich W. Paetzold +17 more
TL;DR: In this article, a dual passivation strategy using the long chain alkylammonium salt phenethylamium chloride (PEACl) both as an additive and for surface treatment to simultaneously passivate the grain boundaries and the perovskite/C60 interface was introduced.
Journal ArticleDOI
Stability-limiting heterointerfaces of perovskite photovoltaics
Shaun Tan,Tianyi Huang,Ilhan Yavuz,Rui Wang,Mingjie Xu,Qiyu Xing,Keonwoo Park,Do-Kyoung Lee,Chung Hao Chen,Ran Zheng,Taegeun Yoon,Yepin Zhao,Hao Cheng Wang,Dong Meng,Jingjing Xue,Young Jae Song,Xiaoqing Pan,Nam-Gyu Park,Jin-Wook Lee,Yang Micheal Yang +19 more
TL;DR: In this article , surface treatments may induce a negative work function shift (that is, more n-type), which activates halide migration to aggravate PSC instability, limiting the maximum stability improvement attainable for PSCs treated in this way.
Journal ArticleDOI
Rethinking the A cation in halide perovskites
TL;DR: In this article , the A-site cation composition can play a critical role in stability and performance of perovskite solar cells and highlight potential opportunities and unanswered questions related to the A cation in OLHPs.
Journal ArticleDOI
Acid Dissociation Constant: A Criterion for Selecting Passivation Agents in Perovskite Solar Cells
TL;DR: In this article, post-treatment has been regarded as one of the effective ways to passivate the underlying defects in perovskite solar cells (PSCs), but little attention has been paid to how to select suitable...
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
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Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.