Advanced Theory and Simulations最新文献_第3页

A CdS-Free Alternative TiS2 Buffer: Toward High-Performing Cu2MSnS4 (M = Co, Mn, Fe, Mg) Solar Cells

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-12-10 DOI: 10.1002/adts.202400769

Kaviya Tracy Arockiadoss, Aruna-Devi Rasu Chettiar, Evangeline Linda, Latha Marasamy

{"title":"A CdS-Free Alternative TiS2 Buffer: Toward High-Performing Cu2MSnS4 (M = Co, Mn, Fe, Mg) Solar Cells","authors":"Kaviya Tracy Arockiadoss, Aruna-Devi Rasu Chettiar, Evangeline Linda, Latha Marasamy","doi":"10.1002/adts.202400769","DOIUrl":"https://doi.org/10.1002/adts.202400769","url":null,"abstract":"Cu2MSnS4 (M = Co,Mn,Fe,Mg) are emerging as potential photovoltaic absorbers owing to their exceptional properties. However, a large open-circuit voltage (VOC) deficit caused by the unfavorable band alignment with the toxic CdS buffer limits their overall efficiency. Therefore, identifying an appropriate alternative buffer is essential for improving performance. Herein, solar cell capacitance simulator in one dimension (SCAPS-1D) is employed to theoretically design and analyze these emerging solar cells using TiS₂ as a substitute for CdS. The investigation focuses on various parameters, including buffer, absorber, and interface characteristics, to evaluate their impacts on performance. Remarkably, the highest efficiencies achieved with TiS₂ buffers are 27.02%, 27.04%, 30.04%, and 30.26% for Cu2MSnS4 (M = Co,Mn,Fe,Mg), respectively, surpassing CdS by 1.36, 1.76, 1.23, and 1.15 times. The high efficiencies obtained are associated with reduced electron barrier of −0.24 eV, −0.4 eV, −0.04 eV, and 0.08 eV at TiS2/Cu2MSnS4 (M = Co,Mn,Fe,Mg) interface, lower accumulation capacitance, significantly higher built-in potentials (>1.2 V), lower VOC losses (<0.35 V) and improved recombination resistance in TiS₂ solar cells compared to CdS. Additionally, the study addresses the experimental challenges and strategies necessary for the practical fabrication of TiS2-based solar cells, providing valuable insights for the photovoltaic community.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"97 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142797788","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The Stabilization Effect of Agmatine-Salicylate Ionic Liquids on PARP-1 for Parkinson's Disease: A Perspective from DFT and MD Simulations (Adv. Theory Simul. 12/2024)

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-12-10 DOI: 10.1002/adts.202470030

Sridhar Priyankha, Muthuramalingam Prakash

引用次数: 0

Masthead (Adv. Theory Simul. 12/2024)

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-12-10 DOI: 10.1002/adts.202470032

引用次数: 0

Efficient Algorithm for Extracting Transmission Spectrum From Band Structure in Low-Dimensional Systems (Adv. Theory Simul. 12/2024)

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-12-10 DOI: 10.1002/adts.202470031

M. Amir Bazrafshan, Farhad Khoeini, Catherine Stampfl

引用次数: 0

Programmable Truncated Cuboctahedral Origami Metastructures Actuated by Shape Memory Polymer Hinges (Adv. Theory Simul. 12/2024)

IF 2.9 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-12-10 DOI: 10.1002/adts.202470029

Yao Chen, Zerui Shao, Jian Feng, Pooya Sareh

引用次数: 0

CFD Code Parallelization on GPU and the Code Portability

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-12-06 DOI: 10.1002/adts.202400629

Ivan Tomanović, Srdjan Belošević, Aleksandar Milićević, Nenad Crnomarković, Andrijana Stojanović, Lei Deng, Defu Che

{"title":"CFD Code Parallelization on GPU and the Code Portability","authors":"Ivan Tomanović, Srdjan Belošević, Aleksandar Milićević, Nenad Crnomarković, Andrijana Stojanović, Lei Deng, Defu Che","doi":"10.1002/adts.202400629","DOIUrl":"https://doi.org/10.1002/adts.202400629","url":null,"abstract":"Goal of this paper is to develop a fully functional parallel Computational Fluid Dynamics (CFD) code that is optimized to run on a single Graphics Processing Unit (GPU). This is achieved by writing the code in FORTRAN and OpenACC (Open Accelerators), providing them with an easily portable, platform independent code. Existing CFD code is significantly modified to allow for parallel asynchronous execution. Also, due to strong recursive dependencies in Tridiagonal Matrix Algorithm (TDMA) solver, it is replaced with Jacobi, which provides fast execution in environments with large number of parallel cores. In this research a computer code for simulation of 2D flow of water through the axisymmetric channel is used as a base for development. The parallel code is executed on GPU, single, and multicore Central Processing Unit (CPU), and the execution times are compared between platforms. Even though that Jacobi solver performs worse on single core computers, compared to its Gauss-seidel counterpart, it is used to provide a baseline for comparison. In this work, it is shown that computation on finer grids takes less time on GPU than on CPU. The computation time increase with the number of cells in grid on GPU should follow the observed linear trend until the GPUs physical limitations are reached depending on memory size and core count.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"86 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142788419","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Dynamic Scattering-Channel-Based Approach for Multiuser Image Encryption

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-12-06 DOI: 10.1002/adts.202401032

Mohammadrasoul Taghavi, Edwin A. Marengo

引用次数: 0

Revealing Activity of Symmetrical and Asymmetrical Ag2O-MOx (M = Cu, Fe, Zn) Catalysts via DFT Calculations for Direct Propylene Epoxidation

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-12-04 DOI: 10.1002/adts.202400716

Pankaj Kumar, Vimal Chandra Srivastava

{"title":"Revealing Activity of Symmetrical and Asymmetrical Ag2O-MOx (M = Cu, Fe, Zn) Catalysts via DFT Calculations for Direct Propylene Epoxidation","authors":"Pankaj Kumar, Vimal Chandra Srivastava","doi":"10.1002/adts.202400716","DOIUrl":"https://doi.org/10.1002/adts.202400716","url":null,"abstract":"Direct propylene epoxidation (DPE) with molecular oxygen is an effective process of conversion of propylene into propylene oxide (PO), which is an essential intermediate compound for many petrochemical products such as propylene glycol, propylene carbonate, polyurethane foams, etc. The modification of Ag-based catalysts which prevents overoxidation and improves catalytic activity for PO production is studied by simulating Ag2O and mixed metal oxides of Ag2O-CuO (Ag2CuO2), Ag2O-ZnO (Ag2ZnO2) and Ag2O-Fe2O3 (Ag2Fe2O4) catalysts using density functional theory (DFT). Instantaneous adsorption of propylene was observed over Ag2ZnO2 and Ag2CuO2. DPE with oxygen via the Mars-Van Krevelen mechanism (MVKM) was investigated considering propylene and oxygen as alternatively adsorbed species and molecular species. DPE with molecular oxygen and adsorbed propylene required 1.7 times more activation energy than DPE with molecular propylene and adsorbed oxygen. DPE with oxygen via the Lagmuir-Hinshelwood mechanism (LHM) required 3–4 times more activation energy than MVKM for Ag2O and Ag2CuO2, whereas it is comparable for Ag2ZnO2. This showed that both mechanisms are followed for DPE over Ag2ZnO2. Ag2ZnO2 was found to be the optimum catalyst for DPE with instantaneous adsorption of propylene and instantaneous desorption of PO.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"70 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142763134","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Comparative Analysis of Excitonic and Biexcitonic Effects on the Power Conversion Efficiency of a CdSe/CdTe/ZnTe Quantum Dot Solar Cell

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-12-03 DOI: 10.1002/adts.202400956

Murat Unluler, Fatih Koc

{"title":"Comparative Analysis of Excitonic and Biexcitonic Effects on the Power Conversion Efficiency of a CdSe/CdTe/ZnTe Quantum Dot Solar Cell","authors":"Murat Unluler, Fatih Koc","doi":"10.1002/adts.202400956","DOIUrl":"https://doi.org/10.1002/adts.202400956","url":null,"abstract":"In this study, the power conversion efficiency (PCE) of a CdSe/CdTe/ZnTe quantum dot solar cell (QDSC) is investigated considering the influence of internal parameters such as CdSe core radius and CdTe and ZnTe shell thickness along with external parameters such as temperature and hydrostatic pressure. A comparative analysis is performed using both the original detailed balance model (ODBM) and the modified detailed balance model (MDBM). The main focus of the research is to investigate the effects of excitonic and biexcitonic effective gap energies, as well as the biexciton bound state, on the PCE in the presence of multiple exciton generation (MEG). Calculations using both ODBM and MDBM indicate that the distinct excitonic and biexcitonic effective bandgap energies, resulting from strong confinement effects in quantum dot (QD) structures, significantly affect the PCE in the presence of MEG. In addition, MDBM calculations considering the biexciton bound state show that this bound state critically affects the PCE. The discrepancy between the theoretically predicted maximum PCE and the considerably lower PCE observed in practical applications of QDSCs is also examined, along with the potential reasons for this phenomenon.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"12 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142760706","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Potential Energy as Descriptor for Nanoparticle Coalescence

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2024-12-02 DOI: 10.1002/adts.202400994

Panagiotis Grammatikopoulos, Aristis Damianidis, Evropi Toulkeridou

引用次数: 0