Materials Research Express最新文献

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Development of a Wear Coefficient Equation for the A A7075-B4C Composite – Steel Interface 开发 A A7075-B4C 复合材料-钢界面磨损系数公式
Materials Research Express Pub Date : 2024-06-10 DOI: 10.1088/2053-1591/ad5645
Venkatrami Reddy Veduru, R. R, Kanulla Karthik, P. Sasirekha
{"title":"Development of a Wear Coefficient Equation for the A A7075-B4C Composite – Steel Interface","authors":"Venkatrami Reddy Veduru, R. R, Kanulla Karthik, P. Sasirekha","doi":"10.1088/2053-1591/ad5645","DOIUrl":"https://doi.org/10.1088/2053-1591/ad5645","url":null,"abstract":"\u0000 In this research, an attempt was made to develop a wear equation for specific wear regimes that differs with temperature, sliding velocity, applied load, and sliding distance. The experimental runs were designed with the L25 Taguchi orthogonal array, and the uniform dispersion of reinforcement was confirmed using a scanning electron microscope. The presence of reinforcement hinders dislocation movement led to an augmentation in the composites' hardness, while an elevation in temperature resulted in a decline in hardness due to the reduction of Pierls stresses. Owing to the formation of a Mechanical Mixed Layer (MML), the wear rate decreases with addition of volume fraction of B4C particles until 7.5%, beyond this MML break down and wear rate transit from mild to severe due to the direct metal contact. At 50°C, the wear mode was abrasive and delamination; at 150°C, it was abrasive plastic deformation; and at 250°C, it was plastic flow of materials. Grooves, micro pits, micro cracks, ploughing and resolidified material were the distinct feature observed on the worn surface morphology. The modified wear equation was developed by incorporating reinforcement effect, specific wear regimes, temperature-dependent factors, and functional parameters.","PeriodicalId":510378,"journal":{"name":"Materials Research Express","volume":"118 36","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141361007","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effects of oyster shell derivatives on performance enhancement of biomass-based 3D printed concrete 牡蛎壳衍生物对生物质三维打印混凝土性能提升的影响
Materials Research Express Pub Date : 2024-06-10 DOI: 10.1088/2053-1591/ad5646
Jiashuai Du, Yazhi Wei, Hui Zhang, Aboubaker I B Idriss
{"title":"Effects of oyster shell derivatives on performance enhancement of biomass-based 3D printed concrete","authors":"Jiashuai Du, Yazhi Wei, Hui Zhang, Aboubaker I B Idriss","doi":"10.1088/2053-1591/ad5646","DOIUrl":"https://doi.org/10.1088/2053-1591/ad5646","url":null,"abstract":"\u0000 In this research, sustainable oyster shell derivatives were used as partial replacement of Portland cement-sulfate aluminate cement composite (OPC-SAC) composites to investigate the potential application in the mix-stir-extrusion integrated 3D concrete printing. Calcined oyster shell powder (CS) was added into OPC-SAC concrete at 0-15 wt% to prepare a new 3D printed concrete. Additionally, oyster shell particles (CSS) were substituted for river sand at 0-41.7 wt% as another new material. The effects of oyster shell derivatives on the forming mechanism and performance of 3D printed concrete were studied by macro and micro tests. The results demonstrate that the two new materials, which can be printed with an initial setting time within 15-36 minutes, exhibit superior overall performance compared to OPC-SAC, achieving an efficiency improvement of up to 75%. When the CS content was 15%, the formability of 3D printed concrete reached the best. The optimized compressive strength and flexural strength at 28 days surpassed 40 MPa, and 10 MPa, respectively. Micro-morphological analysis showed that CaO in CS facilitated the hydration reaction of concrete and generated more C-S-H gels and Aft crystals, which resulted in a denser bond between the substances and enhanced the mechanical strength. The above results indicated that both CS and CSS could improve the mechanical properties of OPC-SAC.","PeriodicalId":510378,"journal":{"name":"Materials Research Express","volume":" 24","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141365234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Mechanosynthesis of TaC-WC powders under environmental conditions and their consolidation via electric arc furnace TaC-WC 粉末在环境条件下的机械合成及其在电弧炉中的固结
Materials Research Express Pub Date : 2024-06-07 DOI: 10.1088/2053-1591/ad55b1
Adriana Vázquez Pelayo, T. Garcia-Mendoza, I.G. Becerril-Juarez, E. Juarez-Arellano, Karina Mireles, M. Avalos-Borja
{"title":"Mechanosynthesis of TaC-WC powders under environmental conditions and their consolidation via electric arc furnace","authors":"Adriana Vázquez Pelayo, T. Garcia-Mendoza, I.G. Becerril-Juarez, E. Juarez-Arellano, Karina Mireles, M. Avalos-Borja","doi":"10.1088/2053-1591/ad55b1","DOIUrl":"https://doi.org/10.1088/2053-1591/ad55b1","url":null,"abstract":"\u0000 In this study, tantalum carbide (TaC) was synthesized using an innovative approach that synergistically integrates mechanosynthesis and electric arc furnace processes. By employing high-energy ball-milling (HEBM) for 50 min under environmental conditions, TaC-WC powders were successfully synthesized, using a powder mixture of tantalum and carbon in a 1:1 stoichiometric ratio. This method yielded a composition of 72.5 wt.% TaC and 27.5 wt.% WC, with an average particle size of 0.7±0.3 µm. The use of an electric arc furnace led to the fabrication of a highly dense material with a relative density above 98%. Notably, WC derived from the mechanical milling material served as an effective sintering aid. X-ray photoelectron Spectroscopy (XPS) results indicated the formation of metal oxides on the surface of the sample, and despite the presence of these oxides, the density of the material remained uncompromised. Furthermore, X-ray diffraction (XRD) analysis after the electric arc furnace treatment demonstrated the preservation of the TaC and WC phases. Mechanical properties, including Vickers hardness, Young’s modulus and fracture toughness were 22.8±0.5 GPa under an applied load of 9.8 N, 539 GPa and 6.6 MPa m1/2, respectively. The results underscore a novel and efficient synthesis route for TaC-WC with enhanced mechanical properties and high density, which are crucial aspects for applications in ultra-high temperature ceramics.","PeriodicalId":510378,"journal":{"name":"Materials Research Express","volume":" 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141375005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and Rheological Performance of Shear-Thickening Waterborne Polyurethane 剪切增稠水性聚氨酯的合成与流变性能
Materials Research Express Pub Date : 2024-06-07 DOI: 10.1088/2053-1591/ad55af
Dexiu Wang, Dongming Zhang, xinxiong Li, Zhili Lan, Wenzhou Zhong, Dulin Yin
{"title":"Synthesis and Rheological Performance of Shear-Thickening Waterborne Polyurethane","authors":"Dexiu Wang, Dongming Zhang, xinxiong Li, Zhili Lan, Wenzhou Zhong, Dulin Yin","doi":"10.1088/2053-1591/ad55af","DOIUrl":"https://doi.org/10.1088/2053-1591/ad55af","url":null,"abstract":"\u0000 Shear-thickening fluids (STFs) are a new type of intelligent material with excellent performance whose viscosity increase sharply with the increase of shear rate or shear stress. However, the synthesis yield of dispersed phase particles is low, and the particle re-dispersion process is challenging for the industrial production of STFs. In this work, through structural design, a waterborne polyurethane (WPU) with typical shear-thickening properties was synthesized for the first time. This synthesis process is conducive to industrial production. The rheological properties of the synthesized WPU at different concentrations, temperatures, and pH were studied using a rheometer. The results showed that the WPU exhibited typical shear-thickening behavior. However, due to the special core-shell structure of the WPU particles, the shear rate has two transition responses to the shear-thickening behavior. With increasing concentration, the shear-thickening performance of the WPU is enhanced, and the critical shear rate is decreased. For the coexistence of Brownian motion and solvation, the rheological curve of the WPU exhibits a complex response to temperature increase; its shear-thickening behavior decreases with rising temperature, but the viscosity first decreases and then increases with temperature. Due to the presence of carboxyl groups on the surface of the WPU particles, its shear-thickening performance shows a strong response to pH. By appropriately adjusting the pH, the viscosity and particle size of the WPU can be increased through the ionization of carboxyl groups, thereby enhancing the shear-thickening behavior.","PeriodicalId":510378,"journal":{"name":"Materials Research Express","volume":" 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141371461","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A mechanically robust superhydrophobic conductive coating based on amino-epoxy reaction 基于氨基环氧反应的机械坚固型超疏水导电涂层
Materials Research Express Pub Date : 2024-06-07 DOI: 10.1088/2053-1591/ad55ab
Senbuer Bao, Qizhi Chen, Wenjiang Shi, Peng Wang, Yanwei Wang, Shuwei Zhang, Lixin Wang, Deyuan Zou, Shuai Dong, Fanxing Meng, Jiawu Zhao, Shujun Xiang, Peng Wang
{"title":"A mechanically robust superhydrophobic conductive coating based on amino-epoxy reaction","authors":"Senbuer Bao, Qizhi Chen, Wenjiang Shi, Peng Wang, Yanwei Wang, Shuwei Zhang, Lixin Wang, Deyuan Zou, Shuai Dong, Fanxing Meng, Jiawu Zhao, Shujun Xiang, Peng Wang","doi":"10.1088/2053-1591/ad55ab","DOIUrl":"https://doi.org/10.1088/2053-1591/ad55ab","url":null,"abstract":"\u0000 The physical mixing of inorganic fillers and a polymer matrix is a common method for constructing superhydrophobic coatings. Nevertheless, the interface bonding strength between the polymer and nanofiller was weak. The construction of interacting covalent bonds is a potential solution. In this study, carbon nanotubes were modified by aminopropyltriethoxysilane (APTES) and fluorosilane, and the reaction between the amino groups in APTES and -NCO(curing agent N3390) improved the bonding strength. Thus, the coatings maintained superhydrophobicity even after 260 abrasion cycles, 200 tape-peeling cycles, 18-day heat treatment, and acid/alkali attack. Furthermore, the corrosion current density could be reduced by three orders of magnitude compared with that of bare steel.","PeriodicalId":510378,"journal":{"name":"Materials Research Express","volume":" 16","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141374538","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Mechanically mixing and oxidation layer induced by different contact surface of columnar Cu under dry sliding condition 干滑动条件下柱状铜的不同接触面诱发的机械混合和氧化层
Materials Research Express Pub Date : 2024-06-07 DOI: 10.1088/2053-1591/ad55ae
Qiangqiang Chen, Qian Li, Jian Shang
{"title":"Mechanically mixing and oxidation layer induced by different contact surface of columnar Cu under dry sliding condition","authors":"Qiangqiang Chen, Qian Li, Jian Shang","doi":"10.1088/2053-1591/ad55ae","DOIUrl":"https://doi.org/10.1088/2053-1591/ad55ae","url":null,"abstract":"\u0000 The dry sliding behavior of columnar Cu with vertical orientation (VO) and horizontal orientation (HO) coupling with 1045 steel was studied. The results show that when the sliding distance is 672 m, the friction coefficient of HO Cu is 0.21 lower than that of VO Cu, and the wear rate is reduced by 0.63·10-6 g·N-1m-1; when the sliding distance is 1344 m, the friction coefficient of HO Cu is 0.10 lower than that of VO Cu, and the wear rate is reduced by 0.31·10-6 g·N-1m-1. The Fe3O4 oxide was detected on the wear surface of HO Cu by Raman spectroscopy. And it plays a greater role in lubrication and protection of friction layer. On the worn surface of VO Cu, there is obvious softening caused by thermal activation or composition mixing. This softening will lead to a significant decrease in the strength of the friction layer, and the friction coefficient and wear loss increase negatively.","PeriodicalId":510378,"journal":{"name":"Materials Research Express","volume":" 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141375595","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The impact of bio-oil on the structure, rheology, and adhesion properties of lignin-modified asphalt 生物油对木质素改性沥青的结构、流变学和粘附性能的影响
Materials Research Express Pub Date : 2024-06-07 DOI: 10.1088/2053-1591/ad55ad
Qun Wu, Guangzhen Hou
{"title":"The impact of bio-oil on the structure, rheology, and adhesion properties of lignin-modified asphalt","authors":"Qun Wu, Guangzhen Hou","doi":"10.1088/2053-1591/ad55ad","DOIUrl":"https://doi.org/10.1088/2053-1591/ad55ad","url":null,"abstract":"\u0000 This research investigates the efficacy of bio-oil as a sustainable modifier for lignin-modified asphalt (LMA), aiming to enhance its performance characteristics. Utilizing Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM), the study analyzes the chemical and microstructural changes induced by bio-oil in LMA. Rheological properties were evaluated using Dynamic Shear Rheometry (DSR), revealing that the addition of 5-10% bio-oil to LMA significantly reduced stiffness and brittleness, improving ductility and fatigue resistance. For instance, LMAs with 10% bio-oil demonstrated a fatigue life at 2.5% strain comparable to unmodified asphalt. Additionally, bio-oil inclusion increased adhesive strength between asphalt and aggregates, enhancing moisture resistance. Low-temperature properties assessed by dynamic mechanical analysis (DMA) showed improved flexibility and thermal crack resistance with bio-oil addition. These findings underscore the potential of bio-oil in developing high-performance, sustainable asphalt binders, contributing to the advancement of eco-friendly road construction materials.","PeriodicalId":510378,"journal":{"name":"Materials Research Express","volume":" 13","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141372003","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Properties of ethanol-based foamed asphalt binders using the molecular dynamics (md) method 利用分子动力学(md)方法研究乙醇基发泡沥青粘结剂的性能
Materials Research Express Pub Date : 2024-06-07 DOI: 10.1088/2053-1591/ad55ac
Hui Yao, Feriana Da Costa Santana, Yiran Wang
{"title":"Properties of ethanol-based foamed asphalt binders using the molecular dynamics (md) method","authors":"Hui Yao, Feriana Da Costa Santana, Yiran Wang","doi":"10.1088/2053-1591/ad55ac","DOIUrl":"https://doi.org/10.1088/2053-1591/ad55ac","url":null,"abstract":"\u0000 The molecular structure models of asphalt binder, ethanol additive, and ethanol-based foamed asphalt were constructed through the Molecular Dynamics (MD) method. The standard ethanol-based foamed asphalt model was employed to describe the modifier with its different compositions, including 10%, 20%, and 30% ethanol. The simulation calculations were done for the ethanol-based foamed asphalt molecular models under the NPT and NVT ensembles. The density, glass transition temperature, and radial distribution function of ethanol-based foamed asphalt molecular models were obtained to verify the rationalization of asphalt models and analyze the variation of density parameters with temperature and ethanol content for ethanol-based foamed asphalt molecular models. The results show that the simulated densities of the asphalt binder and three ethanol-based foamed asphalt molecular models remained constant with the increase of simulation steps. The simulated density values of basic and 10%-ethanol-based foamed asphalt molecular models are close to 0.9 g/cm3. The simulated densities of 20%-ethanol-based and 30%-ethanol-based foamed asphalt molecular models were 0.8 g/cm3 and 0.75 g/cm3. Meanwhile, the simulated density values of both asphalt binder and all ethanol-based foamed asphalt decreased with the increase in temperature and ethanol additive dosage. The glass transition temperatures of basic asphalt binder, 10%-ethanol-based, 20%-ethanol-based, and 30%-ethanol-based foamed asphalt occurred in the range of 275-295K, 330-350K, 330-350K, and 320-340K, respectively. In contrast, the glass transition temperature of ethanol-based foamed asphalt increased with the increase of ethanol additive dosage, indicating that adding ethanol additive significantly improved the high-temperature resistance of matrix asphalt. In the radial distribution function diagrams of all samples, the first strong peak appeared at 0.85-1.3 Å, and the second strong peak appeared at 1.95-2.35 Å. Moreover, both peaks increased with the increase of ethanol additive dosage, suggesting that the contact between ethanol molecules and asphalt molecules was closer with the rise of ethanol additive dosage.","PeriodicalId":510378,"journal":{"name":"Materials Research Express","volume":" 25","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141373508","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Simulation of the degradation behavior of small-molecule solar cells based on p-DTS(FBTTh2)2 as the donor material 模拟基于 p-DTS(FBTTh2)2(供体材料)的小分子太阳能电池的降解行为
Materials Research Express Pub Date : 2024-06-07 DOI: 10.1088/2053-1591/ad55b0
G. Lastra, Luis Reséndiz, M. Ramírez-Como, V. Balderrama, Liliana Fernanda Hernández-García, Lluis Francesc Marsal, Víctor Cabrera, Magaly Estrada
{"title":"Simulation of the degradation behavior of small-molecule solar cells based on p-DTS(FBTTh2)2 as the donor material","authors":"G. Lastra, Luis Reséndiz, M. Ramírez-Como, V. Balderrama, Liliana Fernanda Hernández-García, Lluis Francesc Marsal, Víctor Cabrera, Magaly Estrada","doi":"10.1088/2053-1591/ad55b0","DOIUrl":"https://doi.org/10.1088/2053-1591/ad55b0","url":null,"abstract":"\u0000 The use of organic solar cells (OSCs), particularly those based on small-molecule materials, has gained recognition as being promising in photovoltaic applications. However, despite notable advances, persistent challenges in relation to the long-term stability and energy-conversion efficiency of these materials continue to pose significant obstacles to their widespread adoption. The aim of this study was to enhance the efficiency and durability of such cells under ambient conditions. To elucidate whether cells with small-molecule donor materials provide higher benefits and opportunities than cells with polymer donor materials, this study compares the electrical parameters of cells with both types of donor materials. OSCs based on 7,7′-(4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b:4,5-b′]dithiophene-2,6-diyl)bis(6-fluoro-4-(5′-hexyl-[2,2′-bithiophene]-5-yl)benzo[c][1,2,5]thiadiazole): [6,6]-Phenyl C71 butyric acid methyl ester (p-DTS(FBTTh2)2:PC70BM) and Poly [[4,8-bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl][3-fluoro-2-[(2-ethylhexyl)carbonyl]thieno[3,4-b]thiophenediyl]]: [6,6]-Phenyl C71 butyric acid methyl ester (PTB7:PC70BM) were manufactured and their electrical characteristics under ambient conditions determined after various time intervals. Numerical simulations based on the metal–insulator–metal (MIM) model were then performed to optimize the performance of the cells and to analyze their internal electrical dynamics in detail. The findings of this study reveal a direct relationship between solar cell degradation and the anode interface, thus enhancing understanding of the degradation mechanisms that occur in OSCs.","PeriodicalId":510378,"journal":{"name":"Materials Research Express","volume":" 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141372390","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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 tin doping and tin-bromine co-doping on electronic and optical properties of BiOCl crystal: density functional theory 锡掺杂和锡溴共掺杂对 BiOCl 晶体电子和光学特性的影响:密度泛函理论
Materials Research Express Pub Date : 2024-06-05 DOI: 10.1088/2053-1591/ad549c
Tadesse Lemma Wakjira, Kumneger Tadele, A. B. Gemta, Gashaw Beyene Kassahun
{"title":"Effect of tin doping and tin-bromine co-doping on electronic and optical properties of BiOCl crystal: density functional theory","authors":"Tadesse Lemma Wakjira, Kumneger Tadele, A. B. Gemta, Gashaw Beyene Kassahun","doi":"10.1088/2053-1591/ad549c","DOIUrl":"https://doi.org/10.1088/2053-1591/ad549c","url":null,"abstract":"\u0000 Bismuth oxychloride (BiOCl) is a layered compound known for its exceptional physical, chemical, and optical characteristics, along with notable photocatalytic performance under visible light irradiation. This investigation employed density functional theory (DFT) to analyze the electronic band structure, projected density of states (PDOS), joint density of states (JDOS), and dielectric functions of both pristine BiOCl and various doped crystalline structures utilizing a projected augmented wave basis set. The crystallographic symmetry of doped and co-doped configurations exhibited congruency with the pristine crystals. Electronic band structures were evaluated for pristine, doped, and co-doped crystalline forms. In the case of the co-doped SnxBi1−xOBrxCl1−x crystal (x = 0.0625, 0.125, and 0.25), energy band gaps of 1.40 eV, 1.42 eV, and 1.5 eV were determined, respectively, signifying a reduction in the energy band gap compared to the single doped and undoped BiOCl crystal. Analysis of the PDOS revealed that the valence band (VB) of the SnxBi1−xOBrxCl1−x crystal was characterized by Cl (p), Br (p), O (p), and Sn (s, p) states, while the conduction band (CB) primarily consisted of Bi (p) states. JDOS calculations indicated a shift in peak energy towards lower values, indicating that dopants promoted electron transitions from Cl, Sn, O, and Br p states to the Bi p state. Moreover, investigation of the dielectric function for both pure and doped BiOCl demonstrated that tin-bromine co-doping induced modifications in the static dielectric constant and dielectric permittivity of the unmodified BiOCl crystal. Ultimately, the incorporation of tin and bromine through co-doping exerted a substantial influence on the electronic and optical properties of the doped crystalline materials. Based on our computational assessments, the SnxBi1−xOBrxCl1−x configuration with x = 0.25 showcased superior visible light absorption efficiency compared to other doped variations and pristine BiOCl.","PeriodicalId":510378,"journal":{"name":"Materials Research Express","volume":"345 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141385984","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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