Advanced Physics Research最新文献

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First-Principles Study of Structural, Mechanical, Electronic, Thermodynamical, and Optical Properties of XGaO2 (X = Rb and Cs): Unlocking Its Green Energy Potential XGaO2 (X = Rb和Cs)的结构、机械、电子、热力学和光学性质的第一性原理研究:释放其绿色能源潜力
IF 2.8
Advanced Physics Research Pub Date : 2026-09-11 Epub Date: 2026-06-12 DOI: 10.1002/apxr.70153
Md. Zuel Rana, Md. Saiful Islam, Jahid Hasan, Abdul Barik, Mahamud Hasan Reedoy, Afroza Khatun, Md. Abde Mannaf, Ehesanul Hoq, Neelufar Panna, M. S. Alam
{"title":"First-Principles Study of Structural, Mechanical, Electronic, Thermodynamical, and Optical Properties of XGaO2 (X = Rb and Cs): Unlocking Its Green Energy Potential","authors":"Md. Zuel Rana,&nbsp;Md. Saiful Islam,&nbsp;Jahid Hasan,&nbsp;Abdul Barik,&nbsp;Mahamud Hasan Reedoy,&nbsp;Afroza Khatun,&nbsp;Md. Abde Mannaf,&nbsp;Ehesanul Hoq,&nbsp;Neelufar Panna,&nbsp;M. S. Alam","doi":"10.1002/apxr.70153","DOIUrl":"https://doi.org/10.1002/apxr.70153","url":null,"abstract":"<p>Lead-free metal oxides are currently considered promising options for green energy harvesting, particularly as active semiconductors in photocatalysts, to meet future-generation energy demands. This research conducted a first-principles investigation into XGaO<sub>2</sub> (X = Rb and Cs) metal oxides. Density functional theory (DFT) simulations were employed to evaluate the structural, mechanical, electrical, optical, and thermodynamic characteristics of XGaO<sub>2</sub>. The material XGaO<sub>2</sub> exhibits ductile behavior in nature as well as an anisotropic character. The studied materials exhibit stable structures with direct bandgaps of 2.39 and 2.67 eV for RbGaO<sub>2</sub> and CsGaO<sub>2</sub>. Various optical parameters were predicted. The high optical conductivity and reflectivity, and the better dielectric constant of CsGaO<sub>2</sub>, indicate that this material could be a potential candidate for optoelectronic device fabrication. The thermal effects on heat capacity, entropy, enthalpy, and free energy were analyzed. The band edges of RbGaO<sub>2</sub> and CsGaO<sub>2</sub> showed that the materials have the precise oxidation and reduction potentials to break down contaminants in wastewater and generate hydrogen through water splitting. Thus, the findings of this research could be helpful to get more suitable devices for solar-driven H<sub>2</sub> generation via water splitting and dye degradation from wastewater.</p>","PeriodicalId":100035,"journal":{"name":"Advanced Physics Research","volume":"5 9","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apxr.70153","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148942900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Thermoelectric Response and Field-Induced Figure of Merit in Fluorine–Doped Carbon Nanotube Using the Lorenz Number 利用洛伦兹数研究掺氟碳纳米管的热电响应和场致优值
IF 2.8
Advanced Physics Research Pub Date : 2026-09-11 Epub Date: 2026-07-23 DOI: 10.1002/apxr.70157
D. Sekyi-Arthur, B. Afoakwa
{"title":"Thermoelectric Response and Field-Induced Figure of Merit in Fluorine–Doped Carbon Nanotube Using the Lorenz Number","authors":"D. Sekyi-Arthur,&nbsp;B. Afoakwa","doi":"10.1002/apxr.70157","DOIUrl":"https://doi.org/10.1002/apxr.70157","url":null,"abstract":"<p>Herein, we present a theoretical and comprehensive investigation into the thermoelectric properties of fluorine-doped single-walled carbon nanotubes (FSWCNTs), with emphasis on the impact of band structure on the Lorenz number <span></span><math></math> and the thermoelectric figure of merit <span></span><math></math>. Using a semiclassical Boltzmann transport equation (BTE) and incorporating the axial (<span></span><math></math>) and circumferential (<span></span><math></math>) orbital overlap integrals, the study models carrier transport and heat conduction dependence on temperature T, doping level <span></span><math></math>, and electric field <span></span><math></math>. The findings reveal significant deviations of the Lorenz number <span></span><math></math> from the classical Wiedemann–Franz law, especially at elevated temperatures and in systems with strong orbital coupling. These deviations contribute to a remarkable reduction in electronic thermal conductivity <span></span><math></math> and a corresponding enhancement in thermoelectric performance. The <span></span><math></math> values computed exceeded 6 under optimal conditions, showing the potential of FSWCNTs for high-efficiency nanoscale thermoelectric applications. The findings highlight the critical role of band structure engineering in the design of next-generation thermoelectric materials.</p>","PeriodicalId":100035,"journal":{"name":"Advanced Physics Research","volume":"5 9","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apxr.70157","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148943620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Microstructural Considerations on the Magnetostriction Enhancement in Dy Doped Fe81Al19 Alloys Dy掺杂Fe81Al19合金磁致伸缩增强的显微组织研究
IF 2.8
Advanced Physics Research Pub Date : 2026-09-11 Epub Date: 2026-08-13 DOI: 10.1002/apxr.70161
Jesús S. Uribe-Chavira, Guillermo M. Herrera-Pérez, Carlos R. Santillán-Rodríguez, Renee J. Sáenz-Hernández, Anel R. Carrasco-Hernández, Miguel García, José T. Elizalde-Galindo, María C. Grijalva-Castillo
{"title":"Microstructural Considerations on the Magnetostriction Enhancement in Dy Doped Fe81Al19 Alloys","authors":"Jesús S. Uribe-Chavira,&nbsp;Guillermo M. Herrera-Pérez,&nbsp;Carlos R. Santillán-Rodríguez,&nbsp;Renee J. Sáenz-Hernández,&nbsp;Anel R. Carrasco-Hernández,&nbsp;Miguel García,&nbsp;José T. Elizalde-Galindo,&nbsp;María C. Grijalva-Castillo","doi":"10.1002/apxr.70161","DOIUrl":"https://doi.org/10.1002/apxr.70161","url":null,"abstract":"<p>This study explores the structural and microstructural effects of Dy doping on the magneto-crystalline properties of (Fe<sub>81</sub>Al<sub>19</sub>)<sub>100-</sub><i><sub>x</sub></i>Dy<i><sub>x</sub></i> (<i>x</i> = 0, 0.05, 0.10, and 0.15) alloys prepared by the arc melting technique. All compositions exhibited a single-phase body-centered cubic (BCC) A2 structure, corresponding to the Im <span></span><math></math> m space group (No. 229). Progressive Dy incorporation led to an increase in lattice parameters and promoted the development of preferential orientation, particularly along the (200) and (310) crystallographic planes, as confirmed by inverse pole figure analysis. A total magnetostriction (λ<sub>∥</sub>-λ<sub>⊥</sub>) enhancement is found in all doped samples, increasing from 28 ppm for the undoped alloy to a maximum of 92 ppm in the <i>x</i> = 0.10 composition. Further Dy additions did not yield additional improvements, suggesting a change in the grains of the microstructure accompanied by defect generation. Additionally, significant variations in average crystallite shape were found, mainly due to growth in the (200) plane, indicating stress accumulation. The magnetostriction enhancement is primarily attributed to a reduction in average maximum strain and, secondary, to the preferential orientation development. The <i>x</i> = 0.10 alloy exhibited a favorable (200) preferential orientation fraction of 57.3% and the lowest average maximum strain value of 55.3×10<sup>−4</sup>.</p>","PeriodicalId":100035,"journal":{"name":"Advanced Physics Research","volume":"5 9","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apxr.70161","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148943370","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ab-Initio Study of Structural, Magnetic, Optoelectronic and Thermophysical Properties of Heusler Compound HoPdBi Heusler化合物HoPdBi的结构、磁性、光电和热物理性质的Ab-Initio研究
IF 2.8
Advanced Physics Research Pub Date : 2026-09-11 Epub Date: 2026-08-14 DOI: 10.1002/apxr.70172
Tanvir Khan, F. Parvin, S. H. Naqib
{"title":"Ab-Initio Study of Structural, Magnetic, Optoelectronic and Thermophysical Properties of Heusler Compound HoPdBi","authors":"Tanvir Khan,&nbsp;F. Parvin,&nbsp;S. H. Naqib","doi":"10.1002/apxr.70172","DOIUrl":"https://doi.org/10.1002/apxr.70172","url":null,"abstract":"<p>In this study, density functional theory has been employed to systematically investigate the Heusler compound HoPdBi. We have explored spin-polarized electronic structure, magnetic moment, phonon dispersion, structural and elastic properties, optical characteristics, and thermophysical behavior. Calculated elastic constants satisfy the mechanical stability criteria. The bulk, shear, and Young's moduli are 76.15, 31.62, and 83.38 GPa, respectively. The Pugh's ratio of 2.41, Poisson's ratio of 0.31, and positive Cauchy pressure of 23.44 GPa indicate that HoPdBi is ductile. Electronic structure calculations were performed both with and without spin–orbit coupling to investigate possible topological features. Spin-polarized electronic calculations reveal metallic characteristics, with a total magnetic moment of 3.7127 µ<sub>B</sub> per formula unit and an electronic spin polarization of 93.77% at the Fermi level. The optical response shows 98% reflectivity at zero photon energy and reflectivity above 75% up to 2.11 eV. HoPdBi demonstrates high reflectivity in the infrared-visible region and strong absorption in the ultraviolet region. The calculated Debye and melting temperatures are 195.16 and 1253 K, respectively, and the minimum thermal conductivity is 0.312 W m<sup>−</sup><sup>1</sup> K<sup>−</sup><sup>1</sup>. These parameters suggest that HoPdBi is a promising candidate for high-temperature applications. Electronic and magnetic features indicate potential suitability for spintronic applications.</p>","PeriodicalId":100035,"journal":{"name":"Advanced Physics Research","volume":"5 9","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apxr.70172","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148943184","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Artificial Neural Network Driven Computational Modeling of Naegleria fowleri Epidemics Using Variational Optimization 基于变分优化的人工神经网络驱动的福氏奈格氏菌流行计算模型
IF 2.8
Advanced Physics Research Pub Date : 2026-09-11 Epub Date: 2026-07-01 DOI: 10.1002/apxr.70155
Wakeel Ahmed, Areej Yaseen, Ghulamullah Saeedi, Shakeel Ahmed
{"title":"Artificial Neural Network Driven Computational Modeling of Naegleria fowleri Epidemics Using Variational Optimization","authors":"Wakeel Ahmed,&nbsp;Areej Yaseen,&nbsp;Ghulamullah Saeedi,&nbsp;Shakeel Ahmed","doi":"10.1002/apxr.70155","DOIUrl":"https://doi.org/10.1002/apxr.70155","url":null,"abstract":"<p>This study presents a mathematical framework to analyze the transmission dynamics of an amoeba-induced central nervous system infection. The population is divided into compartments including susceptible, exposed, infected, quarantined, hospitalized, recovered, protected, and deceased. A system of nonlinear ordinary differential equations models disease progression and intervention effects. The models qualitative behavior is examined through equilibrium analysis. The disease-free equilibrium is derived, and its local and global stability are established using the Jacobian matrix, Lyapunov function, and LaSalles invariance principle. The basic reproduction number is identified as a key threshold governing disease extinction or persistence. Due to nonlinearity, numerical solutions are obtained using the fourth-order Runge Kutta method and an artificial neural network approach. Comparative analyzes based on error metrics, regression, and correlation measures show strong agreement between both methods. The results validate the model and demonstrate the effectiveness of neural networks for solving complex epidemic systems.</p>","PeriodicalId":100035,"journal":{"name":"Advanced Physics Research","volume":"5 9","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apxr.70155","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148934288","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Beyond Conventional Ferroelectric Field-Effect Transistors: Recent Advances in Materials, Architectures, and Functional Applications 超越传统的铁电场效应晶体管:材料、结构和功能应用的最新进展
IF 2.8
Advanced Physics Research Pub Date : 2026-09-11 Epub Date: 2026-08-30 DOI: 10.1002/apxr.70169
Hyeseoung Lee, Seungjun Lee, Jung-Kyu Lee, Sungjun Kim
{"title":"Beyond Conventional Ferroelectric Field-Effect Transistors: Recent Advances in Materials, Architectures, and Functional Applications","authors":"Hyeseoung Lee,&nbsp;Seungjun Lee,&nbsp;Jung-Kyu Lee,&nbsp;Sungjun Kim","doi":"10.1002/apxr.70169","DOIUrl":"https://doi.org/10.1002/apxr.70169","url":null,"abstract":"<p>Ferroelectric field-effect transistors have emerged as promising device platforms for next-generation electronics due to their ability to combine nonvolatile memory operation with polarization-controlled modulation of channel conductance. Recent research has extended ferroelectric field-effect transistors (FeFETs) beyond their traditional use as memory transistors to multifunctional hardware which allows optoelectronic signal processing, neuromorphic operation, and in-memory computing. This paper covers current developments in FeFETs from the perspectives of ferroelectric materials, device architectures, integration platforms, and neuromorphic applications. First, we go over representative ferroelectric material systems used in FeFETs, such as HfO<sub>2</sub>-based ferroelectrics, two-dimensional ferroelectric materials, and organic ferroelectrics with a focus on how these systems affect device physics, scalability, and functional variety. Next, we discuss interface engineering in FeFETs and examine FeFET-based memory architectures and structural platforms, emphasizing silicon-based and flexible implementations as well as vertically integrated 3D FeNAND arrays. We also discuss reliability and degradation issues in FeFETs, and this review further highlights the increasing number of applications of FeFETs in neuromorphic computing, such as analog synaptic devices, leaky integrate-and-fire neurons, optoelectronic synaptic behaviors, associative learning, and reservoir computing. Overall, FeFETs are developing from nonvolatile memory devices into multifunctional platforms that can connect computation, memory, and sensing in small, energy-efficient systems.</p>","PeriodicalId":100035,"journal":{"name":"Advanced Physics Research","volume":"5 9","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apxr.70169","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148943595","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Elucidating the Effect of Ferroelectricity in Bismuth Ferrite Solar Cells 铁电性在铋铁氧体太阳能电池中的影响
IF 2.8
Advanced Physics Research Pub Date : 2026-09-11 Epub Date: 2026-09-04 DOI: 10.1002/apxr.70166
Marcel Habrik, Susanne Wagner, Holger Röhm, Alexander Colsmann
{"title":"Elucidating the Effect of Ferroelectricity in Bismuth Ferrite Solar Cells","authors":"Marcel Habrik,&nbsp;Susanne Wagner,&nbsp;Holger Röhm,&nbsp;Alexander Colsmann","doi":"10.1002/apxr.70166","DOIUrl":"https://doi.org/10.1002/apxr.70166","url":null,"abstract":"<p>To investigate the photoresponse of metal-ferroelectric-metal (MFM) devices, we sandwich polycrystalline bismuth ferrite between two electrodes of similar work function. We use calcium-substitution on the A-site to tailor the properties of bismuth ferrite Bi<sub>1-x</sub>Ca<sub>x</sub>FeO<sub>3-δ</sub> from ferroelectric (<i>x</i> &lt; 0.2) to nonferroelectric (<i>x</i> &gt; 0.2). Devices with nonferroelectric Bi<sub>1-x</sub>Ca<sub>x</sub>FeO<sub>3-δ</sub> show symmetric current density-voltage (<i>J–V</i>) curves and no photoresponse, resembling their symmetric electronic properties that originate from two opposing Schottky junctions at the symmetric electrodes. In contrast, the <i>J–V</i> curves of ferroelectric Bi<sub>1-x</sub>Ca<sub>x</sub>FeO<sub>3-δ</sub> are governed by the polarization direction, introducing directionality through modification of the Schottky barriers. Under illumination, the polarization induced modulation of the Schottky barriers promotes directionality of the photogenerated charge carriers and leverages enhanced photocurrents.</p>","PeriodicalId":100035,"journal":{"name":"Advanced Physics Research","volume":"5 9","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apxr.70166","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148942383","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exploration of Physical Properties of Sodium-Based Perovskite Hydrides ANaH3 (A = Hf, Nb, Pd, Ru) for Hydrogen Storage Applications: First Principles Study 钠基钙钛矿氢化物ANaH3 (A = Hf, Nb, Pd, Ru)储氢物理性质的探索:第一性原理研究
IF 2.8
Advanced Physics Research Pub Date : 2026-09-11 Epub Date: 2026-08-05 DOI: 10.1002/apxr.70164
Fikadu Takele Geldasa, Francis Birhanu Dejene
{"title":"Exploration of Physical Properties of Sodium-Based Perovskite Hydrides ANaH3 (A = Hf, Nb, Pd, Ru) for Hydrogen Storage Applications: First Principles Study","authors":"Fikadu Takele Geldasa,&nbsp;Francis Birhanu Dejene","doi":"10.1002/apxr.70164","DOIUrl":"https://doi.org/10.1002/apxr.70164","url":null,"abstract":"<p>In this work, first-principles density functional theory (DFT) was used to investigate the structural, mechanical, thermodynamic, electronic, and hydrogen storage properties of sodium hydride perovskites ANaH<sub>3</sub> (A = Hf, Nb, Pd, Ru). All compounds crystallize in a stable cubic perovskite structure with negative formation energies. Ab initio molecular dynamics simulations at 500 K show minimal energy fluctuations, and phonon analysis confirms dynamical stability. Mechanical properties indicate overall stability, with HfNaH<sub>3</sub>, NbNaH<sub>3</sub>, and RuNaH<sub>3</sub> being ductile, while PdNaH<sub>3</sub> is slightly brittle. The calculated Debye temperatures (818.17–945.61 K) suggest high lattice rigidity and thermal stability. Electronic structure results reveal metallic behavior for HfNaH<sub>3</sub> and NbNaH<sub>3</sub>, whereas PdNaH<sub>3</sub> and RuNaH<sub>3</sub> exhibit narrow indirect bandgaps. Density of states analysis indicates strong hybridization between transition metal d and hydrogen s orbitals, reflecting robust metal–hydrogen interactions. Hydrogen storage performance shows gravimetric capacities of 1.48–2.54 wt.% and volumetric capacities of 100.49–118.93 gH<sub>2</sub>L<sup>−</sup><sup>1</sup>, with desorption temperatures of 280.52–369.11 K, indicating favorable low-temperature hydrogen release. Finally, these findings provide critical insights into the design and optimization of sodium-based hydride perovskites as efficient and reversible hydrogen storage materials.</p>","PeriodicalId":100035,"journal":{"name":"Advanced Physics Research","volume":"5 9","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apxr.70164","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148942516","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Study of Structural, Electronic, Optical, Mechanical, Thermal, and Thermoelectric Properties of MPSi3 [M = Al, Ga, In] Semiconductors by DFT Method 用DFT方法研究MPSi3 [M = Al, Ga, In]半导体的结构、电子、光学、机械、热、热电性能
IF 2.8
Advanced Physics Research Pub Date : 2026-09-11 Epub Date: 2026-08-13 DOI: 10.1002/apxr.70170
S. K. Datta, S. Mahmud, M. M. Hossain, M. M. Uddin, M. A. Ali
{"title":"Study of Structural, Electronic, Optical, Mechanical, Thermal, and Thermoelectric Properties of MPSi3 [M = Al, Ga, In] Semiconductors by DFT Method","authors":"S. K. Datta,&nbsp;S. Mahmud,&nbsp;M. M. Hossain,&nbsp;M. M. Uddin,&nbsp;M. A. Ali","doi":"10.1002/apxr.70170","DOIUrl":"https://doi.org/10.1002/apxr.70170","url":null,"abstract":"<p>In this study, a new semiconducting material, InPSi<sub>3</sub>, has been explored using density functional theory (DFT) calculations, along with an investigation of the unexplored properties of the newly predicted AlPSi<sub>3</sub> and GaPSi<sub>3</sub> semiconductors. The negative formation energy, elastic constants, and positive phonon modes certify the stability of all three compounds. InPSi<sub>3</sub> is an indirect-band-gap semiconductor (1.58 eV), whereas AlPSi<sub>3</sub> and GaPSi<sub>3</sub> are direct band gaps with an <i>E</i><sub>g</sub> of 1.64 and 1.51 eV, respectively. We used DOS to investigate the nature of bonding. Additionally, optical coefficients, including the dielectric constant, refractive index, extinction coefficient, photoconductivity, optical absorption, reflectivity, and loss function, were computed. The mechanical behavior was studied by calculating elastic constants, elastic moduli, and brittleness indices. The thermal parameters, including Debye temperature, melting temperature, thermal conductivity, minimum thermal conductivity, thermal expansion coefficient, and specific heat capacity, have been investigated. The thermoelectric properties, including electrical conductivity (<i>σ</i>/<i>τ</i>), electronic thermal conductivity (<i>K<sub>e</sub></i>/<i>τ</i>), Seebeck coefficient (S), power factor (PF), and figure of merit (ZT), were calculated. The titled materials would be appropriate for individual solar cells or the top portion of tandem solar cells, owing to their appropriate band gap and optical absorption.</p>","PeriodicalId":100035,"journal":{"name":"Advanced Physics Research","volume":"5 9","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apxr.70170","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148943239","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Color-Center-Driven Inorganic Photochromic Materials: Mechanisms, Classifications and Property Modulation 色中心驱动的无机光致变色材料:机理、分类和性能调制
IF 2.8
Advanced Physics Research Pub Date : 2026-09-11 Epub Date: 2026-07-13 DOI: 10.1002/apxr.70163
Jingxuan Zhang, Jiaren Du, Hengwei Lin, Dirk Poelman
{"title":"Color-Center-Driven Inorganic Photochromic Materials: Mechanisms, Classifications and Property Modulation","authors":"Jingxuan Zhang,&nbsp;Jiaren Du,&nbsp;Hengwei Lin,&nbsp;Dirk Poelman","doi":"10.1002/apxr.70163","DOIUrl":"https://doi.org/10.1002/apxr.70163","url":null,"abstract":"<p>Inorganic photochromic materials, which undergo reversible changes in optical absorption and surface coloration upon exposure to external photo-stimuli, have attracted sustained interest for their potential applications in advanced optical data storage, smart displays, secure information encryption, radiation detection, and sensing. Among the various mechanisms proposed to elucidate photochromism in inorganic compounds, color centers associated with lattice defects are widely recognized as the primary origin. In this mini-review, recent progress in inorganic photochromic materials is discussed from the perspective of color-center formation and modulation. A unified framework based on photoexcitation, carrier trapping, and carrier release is first introduced to outline the physical principles underlying defect-mediated photochromism. Subsequently, representative material systems are reviewed according to the dominant origins of photochromically active color centers, including oxygen vacancies, non-oxygen anion-related defects, and cation-related defects, with emphasis on their characteristic photochromic responses, excitation selectivity, and stability. Furthermore, defect engineering strategies for regulating photochromic performance are summarized, such as compositional control, trap-depth modulation, synthesis-atmosphere regulation, and coloration-composite approaches. These strategies enable precise tuning of response kinetics, stability, and color diversity while preserving the fundamental defect-mediated mechanism. Finally, current challenges and prospective research directions in color-center-driven inorganic photochromism are briefly discussed.</p>","PeriodicalId":100035,"journal":{"name":"Advanced Physics Research","volume":"5 9","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/apxr.70163","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148943300","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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