Query: Perovskite thermal simulation

Candidate papers:

abstract: The heat dissipation has been rarely investigated in solar cells although it has a significant impact on their performance and reliability. For the first time, an extended three dimensional (3 D) simulation of heat distribution in perovskite solar cells is presented here. We use COMSOL Multiphysics to investigate the temperature distribution in conventional perovskite solar cells through a coupled optical electrical thermal modules. Wave optics module, semiconductor module, and heat transfer in solid module are coupled in COMSOL Multiphysics package to perform the simulation in 3 D wizard. The electrical behavior, optical absorption, and heat conduction or convection are considered to gain insight into heat dissipation across the cell. The simulation results suggest that the heat produced in the cell is best dissipated from the metallic contact where the PbI$_2$ defect forms because of oxidation or decomposition of the perovskite layer at moisture exposure. The generated heat varies significantly from the front FTO contact to bottom metallic electrode. The more heat dissipation and accumulation is observed at the junction and electrode sides too. In our simulations, we consider the Joule heating, nonradiative recombination heating, and heat flux in every layer of the cell and calculate the carrier's concentration, electric field distribution, Joule heating, Shockley Read Hall heating, total heat flux, and temperature distribution across the solar cell structure. The simulations reveal that the metallic contact must be selected as a highly heat conductive material in order to accelerate the heat dissipation on the bottom of the cell and to enhance the cell reliability against temperature increase under normal operation.
author_names: P Saxena

Nima E Gorji
title: COMSOL Simulation of Heat Distribution in Perovskite Solar Cells: Coupled Optical Electrical Thermal 3 D Analysis
venue: IEEE Journal of Photovoltaics
year: 2019

abstract: Summary Heat is crucial to the long term stability of perovskite solar cells (PVSCs) Herein, thermal stability of PVSCs based on metal oxide (MO) and polymer (P) was investigated. Firstly, chemical decomposition behavior of perovskite films was characterized and analyzed, revealing that chemically active MO would accelerate the decomposition of methylamine lead iodide (MAPbI3) Secondly, thermal induced stress, resulting from the mismatched thermal expansion coefficients of different layers of PVSCs, and its effect on the mechanical stability of perovskite films were studied. Combining experiment and simulation, we conclude that "soft" (low modulus) and thick >20 nm) interfacial layers offer better relaxation of thermal induced stress. As a result, PVSCs employing thick polymer interfacial layer offer a remarkably improved thermal stability. This work offers not only the degradation insight of perovskite films on different substrates but also the path toward highly thermal stable PVSCs by rational design of interfacial layers.
author_names: Weitao Yang

Danming Zhong

Minmin Shi

Shaoxing Qu

Hongzheng Chen
title: Toward Highly Thermal Stable Perovskite Solar Cells by Rational Design of Interfacial Layer
venue: iScience
year: 2019

abstract: We have developed a model to calculate the temperature of an illuminated perovskite solar cell (PSC) under the forward bias and that of a shaded one under the reverse bias at different ambient conditions. The results show that the dissipated power due to the reverse bias P R B should be more than around 6 W to have a higher temperature in the shaded solar cell than that in the illuminated solar cell at the solar irradiance of 1000 W m 2, and this result is almost ambient temperature and wind velocity independent. It is also found that the generated thermal power due to the nonradiative recombination P R e c becomes significant at the open circuit voltage V o c condition, leading to illuminated solar cell temperature T c r higher than that at the short circuit current J s c condition by about 12.7 K, 13.3 K, and 13.9 K at the ambient temperatures of 270 K, 300 K, and 330 K, respectively. In addition, the influence of the thickness of the illuminated solar cell on its temperature at the V o c condition is investigated, which reveals that, by increasing the thickness from 100 nm to 300 nm, the solar cell temperature can increase by 20 K.We have developed a model to calculate the temperature of an illuminated perovskite solar cell (PSC) under the forward bias and that of a shaded one under the reverse bias at different ambient conditions. The results show that the dissipated power due to the reverse bias P R B should be more than around 6 W to have a higher temperature in the shaded solar cell than that in the illuminated solar cell at the solar irradiance of 1000 W m 2, and this result is almost ambient temperature and wind velocity independent. It is also found that the generated thermal power due to the nonradiative recombination P R e c becomes significant at the open circuit voltage V o c condition, leading to illuminated solar cell temperature T c r higher than that at the short circuit current J s c condition by about 12.7 K, 13.3 K, and 13.9 K at the ambient temperatures of 270 K, 300 K, and 330 K, respectively. In addition, the influence of the thickness of the illuminated solar cel.
author_names: Hooman Mehdizadeh-Rad

Jai Singh
title: Simulation of perovskite solar cell temperature under reverse and forward bias conditions
venue: Journal of Applied Physics
year: 2019

abstract: Abstract A 3D simulation of optical photogenreation, electrical characteristics, and thermal/heat distribution across the structure of a perovskite solar cell with a reduced graphene oxide (RGO) contact is presented. COMSOL Multiphysics package has been used to solve the coupled optical electrical thermal modules for this hybrid cell where the RGO added as the bottom electrode instead of a conventional metallic contact to enhance the heat dissipation towards a higher device stability. The Wave Optic module, Semiconductor module, and Heat Transfer in Solid module were coupled and solved for the proper input parameter values taken from relevant literature. The optical photogeneration, current voltage characteristics, electric field and the thermal maps of the cell are presented. The RGO contact doesn't significantly impact on the optical and electrical output of the cell, but it accelerates the heat dissipation. The heat is mainly generated across the cell from the light absorption, Shockley Read Hall non radiative recombination, and Joule heating. Compared to the cell with the Au electrode, the RGO contacted cell is showing a minimized heat accumulation and gradient at the bottom junction of the RGO/Spiro interface which promises a thermal stability of the cell. The nan radiative and joule heat distribution also show a moderated density for the RGO contacted cell which are assigned to the high heat conductivity of the RGO layer compared to traditional metallic electrodes. Our simulations results are of the rarely presented thermal simulations for such devices and prove the superiority of graphene over plane metallic contacts for heat dissipation and thermodynamic aspect of a solar cell.
author_names: Soma Zandi

P Saxena

Nima E Gorji
title: Numerical simulation of heat distribution in RGO contacted perovskite solar cells using COMSOL
year: 2020

abstract: Abstract A planar device structure Glass/FTO/TiO2/CH3NH3Pb(I1 xClx)3/Cu2O/Carbon with Chloride (Cl) doped CH3NH3PbI3 i.e. CH3NH3Pb(I1 xClx)3 as a light harvester (attributed to its enhanced thermal stability and film quality) was modeled and investigated using SCAPS 1D simulation software. The simulation results state that the device parameters are much influenced by absorber thickness and the defect in absorber and their optimum values were obtained to be 500 nm and 1 x 1015 cm 3 respectively. It was also observed that the defect at interface TiO2/CH3NH3Pb(I1 xClx)3 affects the photovoltaic performance more than the defect at Cu2O/CH3NH3Pb(I1 xClx)3 interface. Among the two defects i.e. substitution defect (NtMA) and oxygen vacancy (NtO) at TiO2/perovskite interface, NtMA has slightly greater impact than NtO. Therefore, a large attention should be given to TiO2/perovskite interface engineering to maintain the defect density less than or equal to 1 x 1011 cm 2 to get better device performance. Further, to get good results the acceptor concentration of Cu2O should be 1 x 1019 cm 3. Materials with work function 5eV for back contact and =4.4eV for front contact were found appropriate for the device. The optimum power conversion efficiency (PCE) of 18.97% has been obtained using 1D SCAPS simulation software. These results will provide a path leading towards development of low cost and highly efficient solar cell.
author_names: Shambhavi Rai

B K Pandey

D K Dwivedi
title: Modeling of highly efficient and low cost CH3NH3Pb(I1 xClx)3 based perovskite solar cell by numerical simulation
year: 2020

abstract: Monte Carlo simulation (MCS) combined with the Metropolis algorithm has been performed to study the magnetocaloric effect (MCE) in the promising double perovskite (DP) Sr2CrIrO6 that has not so far been synthetized. This paper presents the global magneto thermodynamic behavior of Sr2CrIrO6 compound in term of MCE and discusses the behavior in comparison to other DPs. Thermal dependence of the magnetization has been investigated for different values of reduced external magnetic field. Thermal magnetic entropy and its change have been obtained. The adiabatic temperature change and the relative cooling power have been established. Through the obtained results, Sr2CrIrO6 DP could have some potential applications for magnetic refrigeration over a wide temperature range above room temperature and at large magnetic fields.
author_names: Omar El Rhazouani

Amine Slassi

Younes Ziat

Abdelilah Benyoussef
title: Magnetocaloric effect in Sr2CrIrO6 double perovskite: Monte Carlo simulation
year: 2017

abstract: Abstract Magnetocaloric effect (MCE) in double perovskite (DP) Sr2CrMoO6 has been investigated for low magnetic field change by using a Monte Carlo Simulation (MCS) in the framework of Ising model. Total magnetization and thermal derivative of the magnetization have been investigated. Magnetic entropy change has shown a significant extension around the transition temperature which is primordial for magnetic refrigeration. At transition temperature (TC) equal to 458 K the maximum of magnetic entropy change, the adiabatic temperature change and the Relative Cooling Power (RCP) have shown an increase from 1.427 to 2.582 J K g 1 K 1 from 5.43 to 8.71 K and from 18.33 to 28.62 J k g 1 respectively, for magnetic field changes 100 O e and 700 O e which is large for low magnetic field compared to other magnetocaloric materials. The Large MCE at low field makes Sr2CrMoO6 a very promising candidate for magnetic refrigeration above room temperature.
author_names: Omar El Rhazouani

Amine Slassi
title: Low field magnetocaloric effect in the double perovskite Sr2CrMoO6: Monte Carlo simulation
year: 2017

abstract: Molecular dynamics simulation has been performed on strontium titanate and barium zirconate ceramic materials to investigate their thermal physical and thermal transport properties. The intricate interatomic potentials can be reduced to pairwise interactions, which consist of Ionic interaction, short range repulsion, Van der Waals attraction and Morse covalent bonding. The potential parameters were parameterized to explain the thermal properties. Using these empirical potential parameters, the thermal expansion and thermal conductivity of the perovskite ceramic materials have been evaluated in the temperature range of 298 K 2000 K. Comparison between the two ceramic materials suggests that strontium titanate is slightly more expansible and possess a higher thermal conductivity than barium zirconate. The simulation results show good agreement with the experimental findings. Keyword: molecular dynamics simulation; strontium titanate; barium zirconate; thermal conductivity; thermal expansion;
author_names: Wen Fong Goha

Sohail Aziz Khana

T Yoona
title: A STUDY OF THERMAL PROPERTIES OF PEROVSKITE CERAMIC MATERIALS VIA MOLECULAR DYNAMICS SIMULATION
year: 2013

abstract: Abstract The magnetocaloric effect in NdMnO3 perovskite is investigated by using the Monte Carlo simulations. The Curie temperature TC of NdMnO3 compound is deduced from the variation of the magnetization vs. the temperature with different values of external magnetic field. The variation of magnetization with the external magnetic field H is given. The specific heat with the temperature is established for different external magnetic field. The thermal magnetic entropy for different external magnetic field and different exchange interactions in NdMnO3 compound is obtained. The adiabatic temperature change is obtained. The relative cooling power with different external magnetic field is established. The magnetocaloric effect has been investigated from magnetization.
author_names: Rachid Masrour

A Jabar

Abdelilah Benyoussef

Mohamed Hamedoun

El Kebir Hlil
title: Monte Carlo simulation study of magnetocaloric effect in NdMnO 3 perovskite
year: 2016

abstract: Hybrid organic inorganic perovskites are semiconductors with disordered structures and remarkable properties for photovoltaic applications. Many theoretical investigations have attempted to obtain structural models of the high temperature phases, but most of them are focused on the mobility of organic components and their implications in material properties. Herein we propose a set of geometric variables to evaluate the conformation of the inorganic framework at each phase of methylammonium lead iodide perovskite. We show that the analysis of these variables is required to ensure consistent structural models of the tetragonal phase. We explore the theoretical ingredients needed to achieve good models of this phase. Ab initio molecular dynamic simulation, under canonical ensemble at the experimental unit cell volume, leads to representative states of the phase. Under this scheme, PBE and van der Waals density functional approaches provide similar models of the tetragonal phase. We find that this perovskite.
author_names: Ana Lilian Montero-Alejo

Eduardo Menendez-Proupin

D Hidalgo-Rojas

Pablo Palacios

Perla Wahnon

Jose C Conesa
title: Modeling of thermal effect on the electronic properties of photovoltaic perovskite CH3NH3PbI3: the case of tetragonal phase
year: 2016