Simulation of ion migration in perovskite solar cells using a kinetic Monte Carlo/drift diffusion numerical model and analysis of the impact on device performance

Author(s):  
Alessio Gagliardi ◽  
Ajay Singh ◽  
Waldemar Kaiser
2016 ◽  
Vol 2016 (DPC) ◽  
pp. 002095-002110 ◽  
Author(s):  
Pradyumna Muralidharan ◽  
Stuart Bowden ◽  
Stephen M. Goodnick ◽  
Dragica Vasileska

Single junction solar cells based on Silicon continue to be relevant and commercially successful in the market due to their high efficiencies and relatively low cost processing. Heterojunction solar cells based on crystalline (c-Si) and amorphous (a-Si) silicon (HIT Cells) have paved the way for devices with high VOC's (>700 mV) and high efficiencies (>20%) [1]. Panasonic currently holds the world record efficiency of 25.6% for its trademark a-Si/c-Si HIT cell [2]. The novel structure of the device precludes the usage of traditional methods (such as drift diffusion) to accurately understand the nature of transport. Theoretical models used by commercial simulators make a variety of assumptions that simplifies the transport problem (assumes a Maxwellian distribution of carriers) and thus lacks the sophistication to study defect transport. In this work we utilize a combination of Ensemble Monte Carlo (EMC) simulations, Kinetic Monte Carlo (KMC) simulations and traditional drift - diffusion (DD) simulations to study transport in the heterojunction solar cell. The device performance of an amorphous silicon (a-Si)/crystalline silicon (c-Si) solar cell depends strongly on the interfacial transport properties of the device [3]. The energy of the photogenerated carriers at the barrier strongly depends on the strength of the inversion at the heterointerface and their collection requires interaction with the defects present in the intrinsic amorphous silicon buffer layer [4]. In this work we present a multiscale model which can bridge the gap in time scales between different microscopic processes to study the transport through the interface by coupling an ensemble Monte Carlo (EMC) and a kinetic Monte Carlo (KMC). The EMC studies carrier properties such as the energy distribution function (EDF) at the heterointerface whereas the KMC method allows us to simulate the interaction of discrete carriers with discrete defects [5]. This method allows us to study defect transport which takes place on a time scale which is too long for traditional ensemble Monte Carlo's to analyze. We analyze the injection and extraction of carriers via defects by calculating transition rates for different processes. By using the principles of SRH recombination, this method can also be extended to study recombination processes at the interface and in the amorphous bulk which are crucial parameters for solar cell performance. Therefore, by using the multiscale approach all important processes can be studied rigorously to evaluate device performance. Our simulations indicate that a phonon assisted emission process from a defect is the most favored extraction mechanism and both Poole-Frenkel emission (<2%) and thermionic emission (<1%) were not significant. We extended our simulation methodology to study recombination at the interface and in the buffer layer of the device to find that the device performance is mainly interface recombination limited and that defect densities in the buffer layer have to be really high (>1018 cm-3) in order to degrade device performance.


AIP Advances ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 035026 ◽  
Author(s):  
Timofey Golubev ◽  
Dianyi Liu ◽  
Richard Lunt ◽  
Phillip Duxbury

Nanomaterials ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 286 ◽  
Author(s):  
Dandan Zhao ◽  
Yinghui Wu ◽  
Bao Tu ◽  
Guichuan Xing ◽  
Haifeng Li ◽  
...  

Although a compact holes-transport-layer (HTL) film has always been deemed mandatory for perovskite solar cells (PSCs), the impact their compactness on the device performance has rarely been studied in detail. In this work, based on a device structure of FTO/CIGS/perovskite/PCBM/ZrAcac/Ag, that effect was systematically investigated with respect to device performance along with photo-physics characterization tools. Depending on spin-coating speed, the grain size and coverage ratio of those CIGS films on FTO substrates can be tuned, and this can result in different hole transfer efficiencies at the anode interface. At a speed of 4000 r.p.m., the band level offset between the perovskite and CIGS modified FTO was reduced to a minimum of 0.02 eV, leading to the best device performance, with conversion efficiency of 15.16% and open-circuit voltage of 1.04 V, along with the suppression of hysteresis. We believe that the balance of grain size and coverage ratio of CIGS interlayers can be tuned to an optimal point in the competition between carrier transport and recombination at the interface based on the proposed mechanism. This paper definitely deepens our understanding of the hole transfer mechanism at the interface of PSC devices, and facilitates future design of high-performance devices.


Author(s):  
Changzeng Ding ◽  
Rong Huang ◽  
Christian Ahläng ◽  
Jian Lin ◽  
Lianping Zhang ◽  
...  

Oxidation of solar cells leads to Li+ ion diffusion, which increases the conductivity of the Spiro-OMeTAD layer and the built-in potential within the cells. The synergetic effects improve charge injection at both interfaces and device performance.


Crystals ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 151 ◽  
Author(s):  
Yujun Yao ◽  
Xiaoping Zou ◽  
Jin Cheng ◽  
Dan Chen ◽  
Chuangchuang Chang ◽  
...  

High-performance perovskite solar cells are strongly dependent on the quality of the perovskite layer. Two-step sequential deposition of CH3NH3PbI3 (MAPbI3) films is widely used to fabricate perovskite solar cells and many factors influence the quality of perovskite films, such as the delay time before annealing the MAI-PbI2-DMSO intermediate phase, which would impact the morphology and photo-physical properties of perovskite thin films. Here, the experimental research indicates that the impact of the delay time before annealing the MAI-PbI2-DMSO intermediate phase on the quality, crystallinity, and photo-physical properties of perovskite film is crucial. During the delay process, the delay time before annealing the MAI-PbI2-DMSO intermediate phase plays an important role in the nucleation process of perovskite grains inside the intermediate phase. With the extension of the delay time before annealing, the quality of the perovskite film deteriorates, thus the photo-physical properties change. We found that after the localized liquid–liquid diffusion of MAI and PbI2, with the extension of the delay time before annealing the MAI-PbI2-DMSO intermediate phase, the nucleation number of the perovskite grains increases and the grain size becomes smaller. Therefore, with the extension of the delay time before annealing, the device performance deteriorates.


2017 ◽  
Vol 10 (5) ◽  
pp. 1234-1242 ◽  
Author(s):  
Zhen Li ◽  
Chuanxiao Xiao ◽  
Ye Yang ◽  
Steven P. Harvey ◽  
Dong Hoe Kim ◽  
...  

Extrinsic ions (e.g., Li+) migrate across perovskite solar cells and modify the TiO2 layer, affecting device performance and hysteresis.


Author(s):  
Behzad Bahrami ◽  
Sally Mabrouk ◽  
Ashim Gurung ◽  
Khan Mamun Reza ◽  
Hytham Elbohy ◽  
...  

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