M. A. Ghebouli, K. Bouferrache, Faisal Katib Alanazi, B. Ghebouli, M. Fatmi
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 (Cs2, K2, Rb2)PbCl6. 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 (Cs2, K2, Rb2)PbCl6 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. (Cs2, K2, Rb2)PbCl6 have positive Seebeck coefficient, which reveals that p‐type charge carriers are dominant for enhancing their performance. Cs2PbCl6 has positive thermal conductivity for both n‐type and p‐type character. (K2, Rb2)PbCl6 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.
使用 Wien2K 代码中实现的广义梯度近似和修正贝克-约翰逊（mBJ-GGA）函数，研究了立方相中的铅基双包晶。戈尔德施密特公差因子和八面体因子、形成焓和形成能转换了所研究的双包晶的结构、化学和热力学稳定性。声子带结构和弹性模量确保了（Cs2, K2, Rb2）PbCl6 的动态和机械稳定性。导带中出现了一个中间带，基本转变发生在 3p-Cl 态和 6p-Pb 位点之间。双包晶石（Cs2、K2、Rb2）PbCl6 在可见光和紫外线下的折射率为太阳能电池的应用提供了巨大优势。所研究的双包晶石具有较宽的介电常数，因此能够吸收 1 至 5 eV 的能量，适用于太阳能应用。(Cs2, K2, Rb2)PbCl6 的塞贝克系数为正，这表明 p 型电荷载流子是提高其性能的主要因素。Cs2PbCl6 的 n 型和 p 型热导率均为正值。(K2，Rb2)PbCl6 在 n 型特性方面具有正热导率。完整的分析表明，它们是未来太阳能电池和能量收集设备的潜在重要候选材料。
{"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}
Špela Tomšič, Benjamin Lipovšek, Matevž Bokalič, Marko Topič
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.
{"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}
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.
{"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}
Himanshu Joshi, Amel Laref, Andre Yvaz, Dibya Prakash Rai
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 <span data-altimg="/cms/asset/03b5a942-f1c0-4fea-8cc1-fdb6b713e67b/adts202401151-math-0001.png"></span><mjx-container ctxtmenu_counter="2" ctxtmenu_oldtabindex="1" jax="CHTML" role="application" sre-explorer- style="font-size: 103%; position: relative;" tabindex="0"><mjx-math aria-hidden="true" location="graphic/adts202401151-math-0001.png"><mjx-semantics><mjx-mover data-semantic-children="0,1" data-semantic- data-semantic-role="integer" data-semantic-speech="ModifyingAbove 4 With bar" data-semantic-type="overscore"><mjx-over style="padding-bottom: 0.105em; margin-bottom: -0.544em;"><mjx-mo data-semantic- data-semantic-parent="2" data-semantic-role="overaccent" data-semantic-type="operator"><mjx-stretchy-h style="width: 0.5em;"><mjx-ext><mjx-c></mjx-c></mjx-ext></mjx-stretchy-h></mjx-mo></mjx-over><mjx-base><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"><mjx-c></mjx-c></mjx-mn></mjx-base></mjx-mover></mjx-semantics></mjx-math><mjx-assistive-mml display="inline" unselectable="on"><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"><semantics><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"><mn data-semantic-="" data-semantic-annotation="clearspeak:simple" data-semantic-font="normal" data-semantic-parent="2" data-semantic-role="integer" data-semantic-type="number">4</mn><mo data-semantic-="" data-semantic-parent="2" data-semantic-role="overaccent" data-semantic-type="operator">¯</mo></mover>$bar{4}$</annotation></semantics></math></mjx-assistive-mml></mjx-container> 3 m, to the P <span data-altimg="/cms/asset/ce425669-921e-4381-ad0a-13fc6ce2a3b7/adts202401151-math-0002.png"></span><mjx-container ctxtmenu_counter="3" ctxtmenu_oldtabindex="1" jax="CHTML" role="application" sre-explorer- style="font-size: 103%; position: relative;" tabindex="0"><mjx-math aria-hidden="true" location="graphic/adts202401151-math-0002.png"><mjx-semantics><mjx-mover data-semantic-children="0,1" data-semantic- data-semantic-role="integer" data-semantic-speech="ModifyingAbove 4 With bar" data-semantic-type="overscore"><mjx-over style="padding-bottom: 0.105em; margin-bottom: -0.544em;"
{"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 <span data-altimg=\"/cms/asset/03b5a942-f1c0-4fea-8cc1-fdb6b713e67b/adts202401151-math-0001.png\"></span><mjx-container ctxtmenu_counter=\"2\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202401151-math-0001.png\"><mjx-semantics><mjx-mover data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"integer\" data-semantic-speech=\"ModifyingAbove 4 With bar\" data-semantic-type=\"overscore\"><mjx-over style=\"padding-bottom: 0.105em; margin-bottom: -0.544em;\"><mjx-mo data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"overaccent\" data-semantic-type=\"operator\"><mjx-stretchy-h style=\"width: 0.5em;\"><mjx-ext><mjx-c></mjx-c></mjx-ext></mjx-stretchy-h></mjx-mo></mjx-over><mjx-base><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\"><mjx-c></mjx-c></mjx-mn></mjx-base></mjx-mover></mjx-semantics></mjx-math><mjx-assistive-mml display=\"inline\" unselectable=\"on\"><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\"><semantics><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\"><mn data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\">4</mn><mo data-semantic-=\"\" data-semantic-parent=\"2\" data-semantic-role=\"overaccent\" data-semantic-type=\"operator\">¯</mo></mover>$bar{4}$</annotation></semantics></math></mjx-assistive-mml></mjx-container> 3 m, to the P <span data-altimg=\"/cms/asset/ce425669-921e-4381-ad0a-13fc6ce2a3b7/adts202401151-math-0002.png\"></span><mjx-container ctxtmenu_counter=\"3\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202401151-math-0002.png\"><mjx-semantics><mjx-mover data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"integer\" data-semantic-speech=\"ModifyingAbove 4 With bar\" data-semantic-type=\"overscore\"><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}
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.
{"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, 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][Sal<sub>2</sub>] 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}
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.
{"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":"Cu<sub>2</sub>MSnS<sub>4</sub> (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><sub>OC</sub>) 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 Cu<sub>2</sub>MSnS<sub>4</sub> (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 TiS<sub>2</sub>/Cu<sub>2</sub>MSnS<sub>4</sub> (M = Co,Mn,Fe,Mg) interface, lower accumulation capacitance, significantly higher built-in potentials (>1.2 V), lower <i>V</i><sub>OC</sub> 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 TiS<sub>2</sub>-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}
M. Amir Bazrafshan, Farhad Khoeini, Catherine Stampfl
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.
{"title":"Efficient Algorithm for Extracting Transmission Spectrum From Band Structure in Low-Dimensional Systems (Adv. Theory Simul. 12/2024)","authors":"M. Amir Bazrafshan, Farhad Khoeini, 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}
Origami-inspired structures are gaining attention for their unique mechanical properties. In article number 2400594, Yao Chen, Pooya Sareh, and co-workers introduce a family of truncated cuboctahedral designs that use shape memory polymers (SMPs) to achieve programmable mechanical properties and shape memory behavior. These structures, with tunable Poisson's ratios and energy storage potential, hold promise for applications in engineering, particularly as composite structures and metamaterials.
{"title":"Programmable Truncated Cuboctahedral Origami Metastructures Actuated by Shape Memory Polymer Hinges (Adv. Theory Simul. 12/2024)","authors":"Yao Chen, Zerui Shao, Jian Feng, Pooya Sareh","doi":"10.1002/adts.202470029","DOIUrl":"10.1002/adts.202470029","url":null,"abstract":"<p>Origami-inspired structures are gaining attention for their unique mechanical properties. In article number 2400594, Yao Chen, Pooya Sareh, and co-workers introduce a family of truncated cuboctahedral designs that use shape memory polymers (SMPs) to achieve programmable mechanical properties and shape memory behavior. These structures, with tunable Poisson's ratios and energy storage potential, hold promise for applications in engineering, particularly as composite structures and metamaterials.\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.202470029","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142804884","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}
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