Materials Science in Semiconductor Processing最新文献

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Graphene oxide-based bioinspired neuromorphic transistors with artificial synaptic plasticity 基于氧化石墨烯的具有人工突触可塑性的生物启发神经形态晶体管
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-10-29 DOI: 10.1016/j.mssp.2024.109053
Xinru Meng , Gexun Qin , Yanmei Sun
{"title":"Graphene oxide-based bioinspired neuromorphic transistors with artificial synaptic plasticity","authors":"Xinru Meng ,&nbsp;Gexun Qin ,&nbsp;Yanmei Sun","doi":"10.1016/j.mssp.2024.109053","DOIUrl":"10.1016/j.mssp.2024.109053","url":null,"abstract":"<div><div>The explosive growth of information and the emergence of artificial intelligence have sparked significant interest in brain-like computing devices due to their unique properties in today's society. Transistor-based three-terminal artificial synaptic devices are anticipated to overcome the limitations of current von Neumann architectures in the realm of neural computing. In this study, we propose a graphene oxide synaptic transistor that demonstrates pronounced bipolar characteristics and exhibits a low threshold voltage of −0.84 V in p-type devices. The device demonstrates neurosynaptic behavior, providing evidence for the presence of excitatory postsynaptic current and its dependence on pulse amplitude and width. Furthermore, successful simulations have also been conducted to model paired-pulse facilitation and depression. The spike voltage-dependent plasticity was observed, and the device exhibited favorable repeatability in terms of short-term plasticity, encompassing both short-term potentiation and short-term depression. The present study showcases the viability of synaptic transistors based on graphene oxide, thereby opening up new avenues in the realm of neural computing.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"186 ","pages":"Article 109053"},"PeriodicalIF":4.2,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537168","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Optimized Cu/Fe doped Boron Nitride Nanoribbons as nanoscale interconnect: DFT Investigation 作为纳米级互连器件的优化铜/铁掺杂氮化硼纳米带:DFT 研究
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-10-29 DOI: 10.1016/j.mssp.2024.109050
Mandar Jatkar, Mallikarjun P.Y.
{"title":"Optimized Cu/Fe doped Boron Nitride Nanoribbons as nanoscale interconnect: DFT Investigation","authors":"Mandar Jatkar,&nbsp;Mallikarjun P.Y.","doi":"10.1016/j.mssp.2024.109050","DOIUrl":"10.1016/j.mssp.2024.109050","url":null,"abstract":"<div><div>This study incorpates Density Functional Theory (DFT) to investigate the influence of copper (Cu) and Iron (Fe) atom passivation on Boron Nitride Nanoribbons (ZBNRs). Through meticulous analysis, we explore their electronic and stuctrural properties, particularly focusing on edge states. 2Fe ZBNR shows the highest stability (−9.12eV) as compared other configurations. Calculation reveals that increased stability with escalating atom concentration. Band structure and Density of States (DOS) are examined, along with the viability of passivated ZBNRs as a application of metal interconnects. 1Fe ZBNR gives the highest Fermi energy((-4.46eV). Using different configurations of ZBNRs, we model nanoscale interconnect application. We analyze their efficacy interms of delay and other parameters. 1Cu ZBNR shows lowest interconnect delay (26.3us) as compared to other configurations. This exploration contributes to understanding the potential of BNRs in nanoelectronics interconnect.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"186 ","pages":"Article 109050"},"PeriodicalIF":4.2,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 incorporation of Cs and K into the crystal structure of Rb2SnBr6 double perovskite: A DFT perspective 在 Rb2SnBr6 双包晶石晶体结构中加入 Cs 和 K:DFT 透视
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-10-29 DOI: 10.1016/j.mssp.2024.109044
Redi Kristian Pingak , Amine Harbi , Fidelis Nitti , Soukaina Bouhmaidi , David Tambaru , Albert Z. Johannes , Nikodemus U.J. Hauwali , Abdul Wahid , M. Moutaabbid , Larbi Setti
{"title":"The incorporation of Cs and K into the crystal structure of Rb2SnBr6 double perovskite: A DFT perspective","authors":"Redi Kristian Pingak ,&nbsp;Amine Harbi ,&nbsp;Fidelis Nitti ,&nbsp;Soukaina Bouhmaidi ,&nbsp;David Tambaru ,&nbsp;Albert Z. Johannes ,&nbsp;Nikodemus U.J. Hauwali ,&nbsp;Abdul Wahid ,&nbsp;M. Moutaabbid ,&nbsp;Larbi Setti","doi":"10.1016/j.mssp.2024.109044","DOIUrl":"10.1016/j.mssp.2024.109044","url":null,"abstract":"<div><div>This study aims to investigate the effects of incorporating cesium (Cs) and potassium (K) into the crystal structure of Rb<sub>2</sub>SnBr<sub>6</sub>. The structural, mechanical, and optoelectronic features of both the parent and derived compounds were calculated using DFT whereas their thermoelectric properties were evaluated using the BoltzTraP code. The optimized lattice parameter of Rb<sub>2</sub>SnBr<sub>6</sub> was found to be 11.01 Å. The results also indicated that the incorporation of Cs (K) into the structure of Rb<sub>2</sub>SnBr<sub>6</sub> increases (decreases) its lattice parameter to be 11.13 Å (10.94 Å). The compounds are predicted to possess chemical stability as indicated from their negative formation energy. In addition, their calculated elastic parameters satisfy the Born-Huang stability criteria and their elastic tensors are all positive, implying their mechanical stability. The results also showed that when Cs and K are introduced into the crystal structure of Rb<sub>2</sub>SnBr<sub>6</sub>, its brittle behavior slightly reduces and the ductile behavior grows in some direction, making them more flexible in various applications. The introduction of Cs and K was also found to widen the band gap of Rb<sub>2</sub>SnBr<sub>6</sub> perovskite. The values of PBE bandgap of Rb<sub>2</sub>SnBr<sub>6</sub>, CsRbSnBr<sub>6</sub>, and KRbSnBr<sub>6</sub> are 1.28 eV, 1.94 eV, and 2.01 eV while those of SCAN are 1.58 eV, 1.94 2.27 eV, and 2.34 eV, respectively. Furthermore, their remarkable optical properties including high absorption coefficient and low reflectivity ensured their potential applications for various applications including wide-band gap perovskite solar cells. The results also revealed that the incorporation of K into Rb<sub>2</sub>SnBr<sub>6</sub> crystal structure improves its thermoelectric properties between 50 K and 500 K. The highest ZT values of KRbSnBr<sub>6</sub>, Rb<sub>2</sub>SnBr<sub>6</sub>, and CsRbSnBr<sub>6</sub> are 0.766 (at 100 K), 0.749 (at 800 K), and 0.746 (at 800 K), respectively. This highlights their potential for thermoelectric applications.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"186 ","pages":"Article 109044"},"PeriodicalIF":4.2,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537237","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 of two-dimensional AgAlP2Se6 monolayer for high-efficiency photocatalytic hydrogen production 二维 AgAlP2Se6 单层在高效光催化制氢方面的潜力
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-10-29 DOI: 10.1016/j.mssp.2024.109040
Hao Wei , Rundong Wan , Zhengfu Zhang , Guocai Tian , Huilong Luo
{"title":"Potential of two-dimensional AgAlP2Se6 monolayer for high-efficiency photocatalytic hydrogen production","authors":"Hao Wei ,&nbsp;Rundong Wan ,&nbsp;Zhengfu Zhang ,&nbsp;Guocai Tian ,&nbsp;Huilong Luo","doi":"10.1016/j.mssp.2024.109040","DOIUrl":"10.1016/j.mssp.2024.109040","url":null,"abstract":"<div><div>In recent years, two-dimensional (2D) photocatalytic materials have garnered significant attention from researchers because of their high specific surface area and numerous active sites for photocatalytic reactions. However, many 2D photocatalytic materials exhibit low photogenerated carrier mobility and easy recombination of photogenerated electron-hole pairs, leading to poor photocatalytic performance. In this study, we propose and investigate AgAlP<sub>2</sub>Se<sub>6</sub> monolayers theoretically for the first time. Through first-principle calculations, we find that AgAlP<sub>2</sub>Se<sub>6</sub> monolayers possess good mechanical, thermal, and kinetic stabilities and exhibit a high carrier utilization rate. The electron mobility of the AgAlP<sub>2</sub>Se<sub>6</sub> monolayer is 14.77 times higher than the hole mobility. This significant mobility difference helps to inhibit the recombination of electron-hole pairs, thereby improving photocatalytic efficiency. The solar-to-hydrogen conversion efficiency (STH) reaches 18.10 %, significantly exceeding the critical value (10 %) for the commercial application of photocatalytic water decomposition. Therefore, we predict that AgAlP<sub>2</sub>Se<sub>6</sub> monolayers are a promising photocatalytic material capable of playing a significant role in photocatalytic water decomposition and other fields.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"186 ","pages":"Article 109040"},"PeriodicalIF":4.2,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537186","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Correlation of reverse dark current-voltage characteristics and gamma detection properties of a p-CdTe/n-CdTe/n+-Si vertical diode-type radiation detector p-CdTe/n-CdTe/n+-Si 垂直二极管型辐射探测器的反向暗电流-电压特性与伽马检测特性的相关性
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-10-29 DOI: 10.1016/j.mssp.2024.109039
M. Niraula, I. Torimoto, R. Okumura
{"title":"Correlation of reverse dark current-voltage characteristics and gamma detection properties of a p-CdTe/n-CdTe/n+-Si vertical diode-type radiation detector","authors":"M. Niraula,&nbsp;I. Torimoto,&nbsp;R. Okumura","doi":"10.1016/j.mssp.2024.109039","DOIUrl":"10.1016/j.mssp.2024.109039","url":null,"abstract":"<div><div>The reverse dark current mechanism of a p-CdTe/n-CdTe/n<sup>+</sup>-Si vertical diode-type gamma ray detector, fabricated by growing epitaxial CdTe on Si substrates was studied and corelated with the detector's gamma detection properties. The detector dark current deviated from the Shockley-Reed-Hall (SRH) generation mechanism but showed tunneling was the dominant process. The dark current was strongly controlled by the dislocation densities and their distribution in the CdTe epilayer. Detectors that exhibited poor gamma detection properties had high dislocation densities and had large and nearly temperature independent dark currents. Good working detectors, on the other hand, showed small dark currents with a clear temperature dependence. These working detectors, fabricated with optimized crystal growth techniques, had a dislocation density nearly an order of magnitude lower than those of non-working or poorly working detectors.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"186 ","pages":"Article 109039"},"PeriodicalIF":4.2,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537161","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Fabrication of N-doped ZnO for evaluation of photocatalytic degradation of methylene blue, methyl orange and improved supercapacitor efficiency under redox-active electrolyte 制备掺杂 N 的氧化锌,用于评估亚甲基蓝和甲基橙的光催化降解以及在氧化还原活性电解质条件下提高超级电容器的效率
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-10-29 DOI: 10.1016/j.mssp.2024.109052
Subramanian Ashok Kumar , Thiruppathi Govindhan , Karuppaiah Selvakumar , Kareem Yusuf , Shanmugam Mahalingam , Tae Hwan Oh , Subramaniyan Ramasundaram , Junghwan Kim
{"title":"Fabrication of N-doped ZnO for evaluation of photocatalytic degradation of methylene blue, methyl orange and improved supercapacitor efficiency under redox-active electrolyte","authors":"Subramanian Ashok Kumar ,&nbsp;Thiruppathi Govindhan ,&nbsp;Karuppaiah Selvakumar ,&nbsp;Kareem Yusuf ,&nbsp;Shanmugam Mahalingam ,&nbsp;Tae Hwan Oh ,&nbsp;Subramaniyan Ramasundaram ,&nbsp;Junghwan Kim","doi":"10.1016/j.mssp.2024.109052","DOIUrl":"10.1016/j.mssp.2024.109052","url":null,"abstract":"<div><div>The fabrication of an N-doped ZnO nanocomposite was described in this study using hydrothermal methods at various temperatures (200–600 °C). The developed N-doped ZnO nanocomposite was also utilized to investigate supercapacitors and photocatalytic degradation of pigments. Improving ZnO supercapacitor and photocatalytic dye decomposition capabilities proved quite difficult. Consequently, it was essential to create an N-doped ZnO at various temperatures. This approach aims to improve photocatalytic dye degradation and energy storage in N-doped ZnO nanocomposites in a synergistic manner. As we evaluated the photocatalytic activity, the N-doped ZnO-600 °C nanocomposite showed better methylene blue (MB) and methyl orange (MO) degradation efficiency. In just 120 min of exposure to visible light, about 99 % and 99.1 % of the MB and MO deterioration was seen; in contrast, only 60.5 %, 70.2 %, 79.6 %, 84 %, and 99 % of the MB degradation and 57.7, 62, 61.6, 70.1, 76.9, 84.2, and 99.1 % was shown on the pure ZnO, TiO<sub>2</sub> (P25), ZnO-200 °C, ZnO-400 °C, ZnO-600 °C, and N-ZnO 600 °C materials, respectively. The increased photocatalytic efficiency was ascribed to the synergistic effect, improved charge separation, and increased visible light absorption by the N-ZnO 600 °C nanocomposite. Using XRD, UV–vis DRS, PL, FE-SEM, and HR-TEM investigations, the structural, optical, and surface morphology of the produced catalyst were examined. Additionally, the produced material was used in potassium hydroxide (KOH) and redox additive electrolytes (RE) electrochemical supercapacitor performance. Comprehensive studies revealed that the N-ZnO electrode enhanced cycle voltammetry (CV), galvanostatic charge-discharge (GCD), rate ability, and reliability under redox additive electrolytes (RE) and potassium hydroxide (KOH). The inclusion of RE increased the efficiency even more, indicating the potential for advanced applications of energy storage. The highest specific capacitance of the ZnO electrode increased significantly from 159 Fg<sup>-1</sup> in KOH to 498 Fg<sup>-1</sup> at 1 Ag<sup>-1</sup>. The N-ZnO-600 °C electrode, on the other hand, demonstrated a maximum specific capacitance of 288 Fg<sup>-1</sup> at 1 Ag<sup>-1</sup> in KOH and a significantly higher specific capacitance of 762 Fg<sup>-1</sup> at 1 Ag<sup>-1</sup> in KOH + RE.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"186 ","pages":"Article 109052"},"PeriodicalIF":4.2,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537238","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Effect of a seed layer on the properties of CdZnTe thick films prepared by close-spaced sublimation method 种子层对近间隔升华法制备的 CdZnTe 厚膜性能的影响
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-10-29 DOI: 10.1016/j.mssp.2024.109054
Ke Xu , Haofei Huang , Qunfang Wang , Ke Tang , Longhui Lin , Keke Ding , Meng Cao , Linjun Wang , Jian Huang
{"title":"Effect of a seed layer on the properties of CdZnTe thick films prepared by close-spaced sublimation method","authors":"Ke Xu ,&nbsp;Haofei Huang ,&nbsp;Qunfang Wang ,&nbsp;Ke Tang ,&nbsp;Longhui Lin ,&nbsp;Keke Ding ,&nbsp;Meng Cao ,&nbsp;Linjun Wang ,&nbsp;Jian Huang","doi":"10.1016/j.mssp.2024.109054","DOIUrl":"10.1016/j.mssp.2024.109054","url":null,"abstract":"<div><div>In recent years, CdZnTe has attracted extensive attention due to its excellent properties. In this paper, CdZnTe thick films were prepared by close-spaced sublimation (CSS) method. An innovative method of introducing a seed layer is employed to enhance the performance of CdZnTe thick films and their devices. The effect of the seed layer on the properties of CdZnTe thick films was systematically analyzed. The results indicate that the seed layer significantly promotes the uniform distribution and preferred orientation of grains, thereby improving the crystalline quality of CdZnTe thick films. Additionally, the seed layer also enhances the performance of CdZnTe thick film ultraviolet photodetectors. The seed layer is thus a key factor in optimizing the performance of CdZnTe thick films, which is beneficial for promoting its applications in fields such as optoelectronic detection.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"186 ","pages":"Article 109054"},"PeriodicalIF":4.2,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Low-temperature soldering using Sn/Bi electrodeposited bilayer 使用锡/铋电沉积双电层进行低温焊接
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-10-29 DOI: 10.1016/j.mssp.2024.109056
Wei-Li Wang , Sheng-Jye Cherng , Yu-Ting Huang , Runhua Gao , Hiroaki Tatsumi , Hiroshi Nishikawa , Chih-Ming Chen
{"title":"Low-temperature soldering using Sn/Bi electrodeposited bilayer","authors":"Wei-Li Wang ,&nbsp;Sheng-Jye Cherng ,&nbsp;Yu-Ting Huang ,&nbsp;Runhua Gao ,&nbsp;Hiroaki Tatsumi ,&nbsp;Hiroshi Nishikawa ,&nbsp;Chih-Ming Chen","doi":"10.1016/j.mssp.2024.109056","DOIUrl":"10.1016/j.mssp.2024.109056","url":null,"abstract":"<div><div>Low-temperature soldering is a joining technology that attracts considerable attention in recent years due to its potential in energy saving and carbon reduction. Eutectic SnBi alloy is a common low-temperature solder. The material manufacturing using cost-effective electrodeposition suffers from composition control problem caused by very different reduction potentials between Sn and Bi. In this study, a Sn/Bi bilayer structure is constructed using electrodeposition and the microstructural evolution under thermal annealing is investigated in detail to evaluate its potential in replacement of eutectic SnBi alloy. Results show that interfacial liquation occurs rapidly in the Sn/Bi bilayer structure heated at 180 °C for only 5 s, and the bilayer structure completely transforms into a eutectic-like structure after 30 s. The microstructural evolution history is established with the help of phase diagram and electron microscopy examination. Shear test results indicate that the eutectic-like structure exhibits good mechanical property comparable to commercial eutectic SnBi solder paste. The rapid phase transformation feature and high shear strength make the Sn/Bi bilayer structure a promising candidate for low-temperature joining applications.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"186 ","pages":"Article 109056"},"PeriodicalIF":4.2,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Harnessing the half-metallicity and thermoelectric insights in Cs2AgMBr6 (M = V, Mn, Ni) double halide perovskites: A DFT study 利用 Cs2AgMBr6(M = V、Mn、Ni)双卤化物包晶的半金属性和热电洞察力:DFT 研究
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-10-29 DOI: 10.1016/j.mssp.2024.109023
Mudasir Younis Sofi, Mohd. Shahid Khan, M. Ajmal Khan
{"title":"Harnessing the half-metallicity and thermoelectric insights in Cs2AgMBr6 (M = V, Mn, Ni) double halide perovskites: A DFT study","authors":"Mudasir Younis Sofi,&nbsp;Mohd. Shahid Khan,&nbsp;M. Ajmal Khan","doi":"10.1016/j.mssp.2024.109023","DOIUrl":"10.1016/j.mssp.2024.109023","url":null,"abstract":"<div><div>Herein, we undertake a detailed exploration of the structural stability, magneto-electronic behavior, and thermoelectric properties of Cs₂AgMBr₆ (M = V, Mn, Ni) halide double perovskites using first-principles approach. The study commences with a meticulous assessment of both structural stability and thermodynamic properties employing various metrics. Energy minimization across different phases, utilizing the Birch-Murnaghan equation of state, confirms the ferromagnetic phase as energetically favoured, supported by Curie-Weiss constants of 98 K, 100 K, and 150 K for V, Mn, and Ni-based perovskites, respectively. Mechanical properties, including hardness, stiffness, ductility, and fracture strength, are derived from the simulated elastic constants, ensuring the mechanical stability of the materials. Electronic structure analysis, performed using the PBE-GGA and GGA + mBJ functionals, reveals that Cs₂AgMBr₆ compounds exhibit half-metallic ferromagnetism, with 100 % spin polarization at the Fermi level. Analysis of the partial density of states highlights the half-metallic ferromagnetic mechanism, confirming predominant ferromagnetic order through parameters such as the exchange splitting energy (Δ<sub>x</sub>), <em>p-d</em> exchange interaction energy (Δ<sub>x</sub>(<em>p-d</em>)), crystal-field energy (<em>E</em><sub>crys</sub>), and exchange constants (N₀α and N₀β). The negative values of the exchange constants further validated the dominant ferromagnetic order in both <em>s-d</em> and <em>p-d</em> interactions, with unpaired electrons contributing magnetic moments of 2 μ<sub>B</sub> for V, 4 μ<sub>B</sub> for Mn, and 1 μ<sub>B</sub> for Ni-based perovskites. Also, the Curie temperatures are calculated as 385 K, 747 K, and 204 K for V, Mn, and Ni-based perovskites. The overall findings, which reveal 100 % spin polarization and high zT values, underscore the significant potential of Cs₂AgMBr₆ halide perovskites for advancing spintronics and thermoelectric applications.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"186 ","pages":"Article 109023"},"PeriodicalIF":4.2,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537063","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Sensitive rutin detection at nanomolar levels utilizing CeO2/BaO@Ti3C2Tx nanocomposite-based photoelectrochemical sensor 利用 CeO2/BaO@Ti3C2Tx 纳米复合材料光电化学传感器灵敏检测纳摩尔级芦丁
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-10-29 DOI: 10.1016/j.mssp.2024.109035
Babu Shobana, Periakaruppan Prakash
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