Advanced Theory and Simulations最新文献

{"title":"Superlattice Thermal Modulation in MoS2 by Defect Engineering","authors":"Riccardo Dettori, Francesco Siddi, Luciano Colombo, Claudio Melis","doi":"10.1002/adts.202401199","DOIUrl":"https://doi.org/10.1002/adts.202401199","url":null,"abstract":"<span data-altimg=\"/cms/asset/fc5c8836-5fbb-4e79-845d-50144f18a4dc/adts202401199-math-0002.png\"></span><mjx-container ctxtmenu_counter=\"186\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202401199-math-0002.png\"><mjx-semantics><mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"unknown\" data-semantic-speech=\"upper M o upper S 2\" data-semantic-type=\"subscript\"><mjx-mi data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\"><mjx-c></mjx-c><mjx-c></mjx-c><mjx-c></mjx-c></mjx-mi><mjx-script style=\"vertical-align: -0.15em;\"><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msub></mjx-semantics></mjx-math><mjx-assistive-mml display=\"inline\" unselectable=\"on\"><math altimg=\"urn:x-wiley:25130390:media:adts202401199:adts202401199-math-0002\" display=\"inline\" location=\"graphic/adts202401199-math-0002.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"><semantics><msub data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-role=\"unknown\" data-semantic-speech=\"upper M o upper S 2\" data-semantic-type=\"subscript\"><mi data-semantic-=\"\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\">MoS</mi><mn data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\">2</mn></msub>${rm MoS_2}$</annotation></semantics></math></mjx-assistive-mml></mjx-container> is one of the most investigated and promising transition-metal dichalcogenides. Its popularity stems from the interesting properties of the monolayer phase, which can serve as the fundamental block for numerous applications. In this paper, an atomistic perspective on the modulation of thermal transport properties in monolayer <span data-altimg=\"/cms/asset/a1973066-4ca8-4cec-bc59-4b4da4531106/adts202401199-math-0003.png\"></span><mjx-container ctxtmenu_counter=\"187\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202401199-math-0003.png\"><mjx-semantics><mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"unknown\" data-semantic-speech=\"upper M o upper S 2\" data-semantic-type=\"subscript\"><mjx-mi data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"identifier\"><mjx-c></mjx-c><mjx-c></mjx-c><mjx-c></mjx-c></mjx-mi><mjx-script style=\"vertical-align: -0.15em;\"><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" ","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"59 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142832787","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}

{"title":"Computational Insights into the Stability, Mechanical, Optoelectronic, and Thermoelectric Characteristics Investigation on Lead‐Based Double Perovskites of (Cs2, K2, Rb2)PbCl6: Promising Candidates for Optoelectronic Applications","authors":"M. A. Ghebouli, K. Bouferrache, Faisal Katib Alanazi, B. Ghebouli, M. Fatmi","doi":"10.1002/adts.202400938","DOIUrl":"https://doi.org/10.1002/adts.202400938","url":null,"abstract":"Lead‐based double perovskites are studied in the cubic phase using the generalized gradient approximation and the modified Becke–Johnson (mBJ‐GGA) functionals as implemented in the Wien2K code. Goldschmidt tolerance factor and octahedral factor, formation enthalpy, and formation energy translate the structural, chemical, and thermodynamic stability of double perovskites studied. Phonon band structures and elastic moduli ensure the dynamic and mechanical stability of (<jats:italic>Cs</jats:italic><jats:sub>2</jats:sub>, <jats:italic>K</jats:italic><jats:sub>2</jats:sub>, <jats:italic>Rb</jats:italic><jats:sub>2</jats:sub>)<jats:italic>PbCl</jats:italic><jats:sub>6</jats:sub>. An intermediate band appears in the conduction band and the fundamental transition takes place between 3p‐Cl state and 6p‐Pb site. The refractive index of double perovskites (<jats:italic>Cs</jats:italic><jats:sub>2</jats:sub>, <jats:italic>K</jats:italic><jats:sub>2</jats:sub>, <jats:italic>Rb</jats:italic><jats:sub>2</jats:sub>)<jats:italic>PbCl</jats:italic><jats:sub>6</jats:sub> in the visible and ultraviolet light hold a huge advantage for solar cell applications. The wide dielectric constant of double perovskites under study makes them capable for absorbing energy between 1 and 5 eV, and are suitable for solar power applications. (<jats:italic>Cs</jats:italic><jats:sub>2</jats:sub>, <jats:italic>K</jats:italic><jats:sub>2</jats:sub>, <jats:italic>Rb</jats:italic><jats:sub>2</jats:sub>)<jats:italic>PbCl</jats:italic><jats:sub>6</jats:sub> have positive Seebeck coefficient, which reveals that p‐type charge carriers are dominant for enhancing their performance. <jats:italic>Cs</jats:italic><jats:sub>2</jats:sub><jats:italic>PbCl</jats:italic><jats:sub>6</jats:sub> has positive thermal conductivity for both n‐type and p‐type character. (<jats:italic>K</jats:italic><jats:sub>2</jats:sub>, <jats:italic>Rb</jats:italic><jats:sub>2</jats:sub>)<jats:italic>PbCl</jats:italic><jats:sub>6</jats:sub> have positive thermal conductivity for n‐type character. The complete analysis reveals that they are potentially significant candidates for future solar cells and energy harvesting devices.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"22 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142825008","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}

{"title":"Unraveling Temperature Distribution Within Crystalline Silicon PV Modules by Different Finite Element Method-Based Thermal Modeling Approaches","authors":"Špela Tomšič, Benjamin Lipovšek, Matevž Bokalič, Marko Topič","doi":"10.1002/adts.202401026","DOIUrl":"https://doi.org/10.1002/adts.202401026","url":null,"abstract":"In this work, the steady-state spatial temperature distribution in commercial high-efficiency crystalline silicon PV modules is studied using different FEM-based thermal models that encompass conductive, convective, and radiative heat transfer mechanisms. The results show that the lateral temperature distribution within the PV module depends on the module inclination angle and may be highly inhomogeneous, with a temperature difference of ≈5 °C between its warmest and coolest solar cells. Furthermore, It is demonstrated that wind plays a crucial role in determining the operating temperature of PV devices. Specifically, it is shown that forced convection has an even more significant positive effect at higher wind speeds and larger PV module dimensions since the transformation of laminar to turbulent wind contributes to additional cooling. Finally, the power losses associated with the lateral temperature variations across the PV module are analyzed. The results show that the effect of temperature inhomogeneity plays a negligible role in the performance of standard single-junction silicon PV modules due to a very small temperature coefficient of the solar cell short-circuit current.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142820743","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}

{"title":"Multiple Fano Resonance with Excellent Sensing in Rake-Shaped Graphene Nanostructure","authors":"Guijun Li","doi":"10.1002/adts.202400707","DOIUrl":"https://doi.org/10.1002/adts.202400707","url":null,"abstract":"This study introduces a rake-shaped graphene nanostructure and investigates multiple Fano resonances and its sensing application by using finite-difference time-domain (FDTD) simulations method. Here, the dependence of structural parameters, Fermi levels, and the incidence angle and polarization of the input wave on optical transmission spectra is aimed at investigating. The results show that tunable multiple Fano resonances can be achieved in the rake-shaped graphene nanostructure. In addition, the sensing characteristics based on the multi-Fano resonance in rake-shaped graphene nanostructure are also studied in the work. The research results show that the sensing sensitivity and figure of merit (FOM) can reach up to 2.1 THz/RIU and 3.3/RIU as a result of enhanced interaction between environmental substances and optical waves. These findings deepen the understanding of plasmonic resonances in graphene-based metasurfaces and emphasize their significant potential in sensing applications.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"21 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142810180","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}

{"title":"Phase Transition and Magnetic Suppression in Heusler Alloy IrMnAl","authors":"Himanshu Joshi, Amel Laref, Andre Yvaz, Dibya Prakash Rai","doi":"10.1002/adts.202401151","DOIUrl":"https://doi.org/10.1002/adts.202401151","url":null,"abstract":"This study conducts a comprehensive first-principles investigation of the IrMnAl Heusler alloy, highlighting its magnetic properties and assessing the effects of pressure-induced phase shift. The limitation of Generalized Gradient Approximation (GGA) in accurately representing the magnetic behaviour of the compound is addressed by employing the GGA+U (Hubbard potential) approach, which more effectively captures the electronic features. At 5.6 GPa pressure, a novel structural phase transition from the cubic F &lt;span data-altimg=\"/cms/asset/03b5a942-f1c0-4fea-8cc1-fdb6b713e67b/adts202401151-math-0001.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"2\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"&gt;&lt;mjx-math aria-hidden=\"true\" location=\"graphic/adts202401151-math-0001.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-mover data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"integer\" data-semantic-speech=\"ModifyingAbove 4 With bar\" data-semantic-type=\"overscore\"&gt;&lt;mjx-over style=\"padding-bottom: 0.105em; margin-bottom: -0.544em;\"&gt;&lt;mjx-mo data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"overaccent\" data-semantic-type=\"operator\"&gt;&lt;mjx-stretchy-h style=\"width: 0.5em;\"&gt;&lt;mjx-ext&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-ext&gt;&lt;/mjx-stretchy-h&gt;&lt;/mjx-mo&gt;&lt;/mjx-over&gt;&lt;mjx-base&gt;&lt;mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mn&gt;&lt;/mjx-base&gt;&lt;/mjx-mover&gt;&lt;/mjx-semantics&gt;&lt;/mjx-math&gt;&lt;mjx-assistive-mml display=\"inline\" unselectable=\"on\"&gt;&lt;math altimg=\"urn:x-wiley:25130390:media:adts202401151:adts202401151-math-0001\" display=\"inline\" location=\"graphic/adts202401151-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;semantics&gt;&lt;mover accent=\"true\" data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-role=\"integer\" data-semantic-speech=\"ModifyingAbove 4 With bar\" data-semantic-type=\"overscore\"&gt;&lt;mn data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\"&gt;4&lt;/mn&gt;&lt;mo data-semantic-=\"\" data-semantic-parent=\"2\" data-semantic-role=\"overaccent\" data-semantic-type=\"operator\"&gt;¯&lt;/mo&gt;&lt;/mover&gt;$bar{4}$&lt;/annotation&gt;&lt;/semantics&gt;&lt;/math&gt;&lt;/mjx-assistive-mml&gt;&lt;/mjx-container&gt; 3 m, to the P &lt;span data-altimg=\"/cms/asset/ce425669-921e-4381-ad0a-13fc6ce2a3b7/adts202401151-math-0002.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"3\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"&gt;&lt;mjx-math aria-hidden=\"true\" location=\"graphic/adts202401151-math-0002.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-mover data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"integer\" data-semantic-speech=\"ModifyingAbove 4 With bar\" data-semantic-type=\"overscore\"&gt;&lt;mjx-over style=\"padding-bottom: 0.105em; margin-bottom: -0.544em;\"","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"44 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142810171","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}

{"title":"Realistic Estimation of Critical Exponents for Predicting the Magnetocaloric Effect in La0.7Sr0.3–xSmxMn0.95Ni0.05O3 (x = 0, 0.05, 0.10, 0.15) Manganites","authors":"Hanen Hammami, Chahra Amairia","doi":"10.1002/adts.202400933","DOIUrl":"https://doi.org/10.1002/adts.202400933","url":null,"abstract":"In this article, is introduce a calculation approach derived from integrating the Landau theory with the Arrott–Noakes equation. Employing a creative formulation, is conduct simulations to explore the magnetic entropy change, &lt;span data-altimg=\"/cms/asset/c5e07f1f-d7e1-434f-bdd2-f158c3b5c60a/adts202400933-math-0001.png\"&gt;&lt;/span&gt;&lt;mjx-container ctxtmenu_counter=\"2\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"&gt;&lt;mjx-math aria-hidden=\"true\" location=\"graphic/adts202400933-math-0001.png\"&gt;&lt;mjx-semantics&gt;&lt;mjx-mrow data-semantic-children=\"6\" data-semantic-content=\"0\" data-semantic- data-semantic-role=\"negative\" data-semantic-speech=\"minus normal upper Delta normal upper S Subscript normal upper M\" data-semantic-type=\"prefixop\"&gt;&lt;mjx-mo data-semantic- data-semantic-operator=\"prefixop,−\" data-semantic-parent=\"7\" data-semantic-role=\"subtraction\" data-semantic-type=\"operator\" rspace=\"1\" style=\"margin-left: 0.056em;\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mo&gt;&lt;mjx-mrow data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"1,4\" data-semantic-content=\"5\" data-semantic- data-semantic-parent=\"7\" data-semantic-role=\"implicit\" data-semantic-type=\"infixop\"&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"6\" data-semantic-role=\"greekletter\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,⁢\" data-semantic-parent=\"6\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mo&gt;&lt;mjx-msub data-semantic-children=\"2,3\" data-semantic- data-semantic-parent=\"6\" data-semantic-role=\"latinletter\" data-semantic-type=\"subscript\"&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"4\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;mjx-script style=\"vertical-align: -0.15em;\"&gt;&lt;mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"4\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\" size=\"s\"&gt;&lt;mjx-c&gt;&lt;/mjx-c&gt;&lt;/mjx-mi&gt;&lt;/mjx-script&gt;&lt;/mjx-msub&gt;&lt;/mjx-mrow&gt;&lt;/mjx-mrow&gt;&lt;/mjx-semantics&gt;&lt;/mjx-math&gt;&lt;mjx-assistive-mml display=\"inline\" unselectable=\"on\"&gt;&lt;math altimg=\"urn:x-wiley:25130390:media:adts202400933:adts202400933-math-0001\" display=\"inline\" location=\"graphic/adts202400933-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"&gt;&lt;semantics&gt;&lt;mrow data-semantic-=\"\" data-semantic-children=\"6\" data-semantic-content=\"0\" data-semantic-role=\"negative\" data-semantic-speech=\"minus normal upper Delta normal upper S Subscript normal upper M\" data-semantic-type=\"prefixop\"&gt;&lt;mo data-semantic-=\"\" data-semantic-operator=\"prefixop,−\" data-semantic-parent=\"7\" data-semantic-role=\"subtraction\" data-semantic-type=\"opera","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"41 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142797789","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}

{"title":"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)","authors":"Sridhar Priyankha,&nbsp;Muthuramalingam Prakash","doi":"10.1002/adts.202470030","DOIUrl":"10.1002/adts.202470030","url":null,"abstract":"<p>The stabilization effect of biocompatible ionic liquids on poly(ADP-ribose) polymerase-1 (PARP-1) for Parkinson's disease is unveiled using combined density functional theory and molecular dynamics simulations. PARP-1 maintains its structural stability at 0.60–0.80 mole fractions of ionic liquid in an aqueous medium. Hence, the agmatine-salicylate ionic liquid ([Agm][Sal₂] IL) is an efficient PARP-1 stabilizer which could aid in the treatments for Parkinson's disease. For further details, see article number 2400551 by Sridhar Priyankha and Muthuramalingam Prakash.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 12","pages":""},"PeriodicalIF":2.9,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202470030","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142797790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"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 (<i>V</i>_OC) 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 (&gt;1.2 V), lower <i>V</i>_OC losses (&lt;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}

{"title":"Masthead (Adv. Theory Simul. 12/2024)","authors":"","doi":"10.1002/adts.202470032","DOIUrl":"10.1002/adts.202470032","url":null,"abstract":"","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 12","pages":""},"PeriodicalIF":2.9,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202470032","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142797791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Efficient Algorithm for Extracting Transmission Spectrum From Band Structure in Low-Dimensional Systems (Adv. Theory Simul. 12/2024)","authors":"M. Amir Bazrafshan,&nbsp;Farhad Khoeini,&nbsp;Catherine Stampfl","doi":"10.1002/adts.202470031","DOIUrl":"10.1002/adts.202470031","url":null,"abstract":"<p>In article number 2400801, Farhad Khoeini and co-workers present an algorithm to obtain the transmission probability of nanostructures directly from the band structure. To evaluate the transmission coefficient, the number of channels is counted. Band2Trans is an algorithm that treats the bands individually. Each band is modeled based on its extremes, and then the transport coefficient is calculated for them individually. Summing them, which is very convenient when they are arranged in a matrix, gives the transport coefficient.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 12","pages":""},"PeriodicalIF":2.9,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202470031","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142797803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}