Journal of Physics and Chemistry of Solids最新文献

{"title":"Chemically functionalized diamanes - A new class of hybrid 2D materials: DFT insight into crystal, mechanical, and electronic properties","authors":"R. Kevorkyants ,&nbsp;D.S. Shtarev","doi":"10.1016/j.jpcs.2024.112395","DOIUrl":"10.1016/j.jpcs.2024.112395","url":null,"abstract":"<div><div>This work describes crystal and electronic structures of a new class of 2D hybrid organic-inorganic compounds based on AB-stacked diamane. Seven members thereof are considered: methyl-, pyrrolyl-, 1,2,4-triazolyl-, phenyl-, pyridinyl-, and pyrimidinyl-substituted (two isomers) diamane. DFT calculations show that an electronic structure of diamane can be modulated by organic functional groups. The chemically functionalized diamanes are semiconductors with HSE06 electronic bandgaps falling in the range [2.09–4.91] eV. Other means of diamane electronic structure tuning include variation of coverage of a diamane surface by substituents, mixing of substituents and changing their mutual orientation. Based on the obtained results we conclude that the functionalized diamanes may serve as photovoltaic materials operable in Vis and near UV spectral regions. Owing to a similarity of the aromatics-substituted diamanes to low-dimensional hybrid metal halide perovskites with aromatic organic cations the former could be photoluminescent. An enhanced resistance of the investigated materials to water is expected.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112395"},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537855","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Correlation of Seebeck coefficient and selenization temperature in CuSe thin films grown on glass substrate","authors":"Jolly Jacob ,&nbsp;M.S. Al-Buriahi ,&nbsp;A. Ali ,&nbsp;Tahir Mahmood Akhtar ,&nbsp;M. Imran Arshad ,&nbsp;Salma Ikram ,&nbsp;K. Javaid ,&nbsp;M. Yasir Ali ,&nbsp;K. Mahmood ,&nbsp;Norah Salem Alsaiari ,&nbsp;Sultan Alomairy ,&nbsp;Yongbo Kuang","doi":"10.1016/j.jpcs.2024.112399","DOIUrl":"10.1016/j.jpcs.2024.112399","url":null,"abstract":"<div><div>Copper selenide is emerging as a promising thermoelectric material that has the ability to harvest electricity from heat. In the present research work, copper selenide thin films were grown on glass substrate using thermal evaporation deposition technique. The phase transition from cubic to hexagonal structure was achieved by the selenization of grown samples at different temperatures (250, 300 and 350 °C) for 2 h. The phase, morphology and thermoelectric properties of the selenized CuSe thin films were studied using different characterization techniques. It was observed that the structural, morphological, and thermoelectric properties of the samples were modulated by varying the selenization temperature. XRD results suggested that as grown sample possessed a cubic phase but it transformed into hexagonal phase by selenization process. It was observed that Seebeck coefficient, electrical conductivity and power factor were modulated with the selenization temperature with maximum value of power factor (3.0 × 10⁻⁵±0.5 W m⁻¹C⁻²) was obtained at optimal selinization temperature.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112399"},"PeriodicalIF":4.3,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537962","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adsorption of As nano-clusters on different graphene environments","authors":"R.H. Aguilera-del-Toro ,&nbsp;A. Garcia-Garcia ,&nbsp;A. Moreno-Bárcenas ,&nbsp;F. Aguilera-Granja","doi":"10.1016/j.jpcs.2024.112383","DOIUrl":"10.1016/j.jpcs.2024.112383","url":null,"abstract":"<div><div>We investigate the adsorption of As nano-clusters on graphene sheets in various environments, including vacancies and anchors with Fe and/or O impurities. To achieve this, we conducted Density-Functional Theoretical (DFT) calculations using the freely distributed SIESTA code. Our findings reveal a direct correlation between the number of vacancies and the adsorption energy, indicating that a higher number of vacancies result in higher adsorption of As-clusters. Additionally, as the As<span><math><msub><mrow></mrow><mrow><mi>n</mi></mrow></msub></math></span>-cluster size increases, the adsorption energy decreases. Furthermore, our results suggest that transition metal impurities (such as Fe) serve as effective elements for functionalizing graphene facilitating the adsorption of metallic clusters in this way, making it suitable for applications in wastewater filtration or the purification of toxic elements in water. Finally, we address finite size effects on the adsorption of graphene sheets by perform calculations on graphene flakes of different sizes saturated in different ways.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112383"},"PeriodicalIF":4.3,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sonochemical preparation of powerful S-scheme Zr(HPO4)2/g-C3N4 heterojunction for photocatalytic degradation of rhodamine B under natural solar radiations","authors":"Ali Alsalme ,&nbsp;Huda Alsaeedi ,&nbsp;M. Fayez ,&nbsp;Khaled M.A. Elmoneim ,&nbsp;Ayman Soltan ,&nbsp;Michel Fahmy ,&nbsp;M.A. Ahmed","doi":"10.1016/j.jpcs.2024.112392","DOIUrl":"10.1016/j.jpcs.2024.112392","url":null,"abstract":"<div><div>An effective Zr(HPO₄)₂/g-C₃N₄ S-scheme heterojunction was synthesized by sonochemical coupling of Zr(HPO₄)₂ nanoparticles as an oxidative photocatalyst [E_VB = +3.0 eV] with g-C₃N₄ nanosheets as an effective reductive photocatalyst [E_CB = −1.25 eV] for photocatalytic degradation of rhodamine B dye under natural solar radiation of 1000 W power. The physicochemical properties of the as-synthesized heterojunctions were investigated by X-ray diffraction [XRD], N₂-adsorption-desorption isotherm, diffuse reflectance spectrum [DRS], photoluminescence [PL], scanning electron microscope [SEM], X-ray photoelectron spectroscope [XPS], and high resolution transmission electron microscope [HRTEM]. The experimental results implied the agglomeration of Zr(HPO₄)₂ nanoparticles on g-C₃N₄ sheets which reduced the specific surface area of the solid specimen from 88 to 21 m²/g. The significant increase in the photocatalytic degradation rate of RhB dye with introducing Zr(HPO₄)₂ nanoparticles implied that Zr(HPO₄)₂ plays a crucial role in reducing the band gap energy and remarkable increasing in the rate of electron-hole separation. The photocatalytic experiments implied that incorporation of 5 wt% Zr(HPO₄)₂ on g-C₃N₄ sheets destroyed 98 % of RhB dye during 3 h of light illumination with pseudo-first-order rate of 0.048 min⁻¹. The remarkable enhancement in the photocatalytic performance of Zr(HPO₄)₂/g-C₃N₄ heterojunctions was ascribed to successful generation of an effective S-scheme heterojunction with strong redox power, utilizing of both hydroxyl and superoxide radicals in the degradation process and limiting the electron-hole recombination rate. Based on scavenger experiments and terephthalic acid PL analysis, the S-scheme pathway was chosen as the proposed mechanism for photocatalytic charge transfer. The as-synthesized Zr(HPO₄)₂/g-C₃N₄ heterojunction with exceptional redox power is considered a novel candidate for destructing organic pollutants that exist in industrial wastewater.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112392"},"PeriodicalIF":4.3,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537960","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design perspectives of a thin film GaAs solar cell integrated with Carrier Selective contacts and anti-reflection coatings: Optical and device analysis","authors":"D.V. Prashant ,&nbsp;Suneet Kumar Agnihotri ,&nbsp;Abhijit Biswas ,&nbsp;Dip Prakash Samajdar","doi":"10.1016/j.jpcs.2024.112396","DOIUrl":"10.1016/j.jpcs.2024.112396","url":null,"abstract":"<div><div>III-V thin-film solar cells (SCs) have shown exceptional optoelectronic properties and remarkable power conversion efficiency (PCE), attributed to their outstanding charge transport, efficient photon trapping, adaptability, and recycling of photons. In particular, incorporating anti-reflective coatings (ARCs) made from wide-bandgap oxides has proven effective in reducing optical losses, with reductions as low as 20 % being reported. Furthermore, the use of carrier-selective contacts in these designs not only eliminates the need for complex doped junctions but also simplifies the fabrication process, further enhancing their performance. Despite these advancements, relatively few studies have explored the integration of both ARCs and carrier-selective contacts in gallium arsenide (GaAs)-based thin-film solar cells. This gap represents a significant opportunity for improving the efficiency and performance of these devices. To address this, we present a GaAs thin-film solar cell incorporating an ARC layer for enhanced light-trapping and optimized photon absorption. In addition, we integrate carrier-selective contacts using titanium dioxide (TiO₂) as the electron transport layer and molybdenum oxide (MoO₃) as the hole transport layer, ensuring effective charge separation and collection. Our optical analysis demonstrates that, with an optimized ARC thickness, the optical losses in the 380 nm-thick GaAs absorber layer can be limited to 20 %. Moreover, by maintaining a surface recombination velocity (SRV) of 10³ cm/s and a carrier lifetime of 10μs, the proposed design achieves an impressive PCE of approximately 23 %. This study highlights the potential of combining ARCs and carrier-selective contacts to push the performance of GaAs thin-film solar cells to new heights, paving the way for more efficient, and cost-effective photovoltaic technologies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112396"},"PeriodicalIF":4.3,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538788","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Amplifying energy storage and production efficiency: Utilizing BaS3: Ni2S3: Sb2S3 synthesized from dithiocarbamate precursors for enhanced and sustainable energy solutions","authors":"Shaan Bibi Jaffri ,&nbsp;Khuram Shahzad Ahmad ,&nbsp;Bhumikaben Makawana ,&nbsp;Ram K. Gupta ,&nbsp;Mostafa A. Abdel-Maksoud ,&nbsp;Abdul Malik ,&nbsp;Wahidah H. Al-Qahtani","doi":"10.1016/j.jpcs.2024.112394","DOIUrl":"10.1016/j.jpcs.2024.112394","url":null,"abstract":"<div><div>During this period of increasing energy use, the scientific community and energy stakeholders have been closely monitoring electrochemical energy storage. In an attempt to enhance the functionality of charge storage devices, diethyldithiocarbamate ligand is employed as a chelating agent during the production of the novel BaS₃: Ni₂S₃: Sb₂S₃. The semiconductor BaS₃: Ni₂S₃: Sb₂S₃, which was made in an environmentally friendly manner, showed good photoactivity due to its 2.97 eV energy band gap and light absorption. The resultant chalcogenide had an average crystallite size of 19.69 nm and displayed outstanding crystallinity with mixed crystallographic phases. Furthermore, infrared spectroscopy was used to investigate metallic sulfide connections, and the findings indicated that they varied between 500 and 875 cm⁻¹. This chalcogenide featured varied sites for electrochemical reactions due to its morphology. The electrochemical performance of BaS₃: Ni₂S₃: Sb₂S₃ was assessed using a conventional three-electrode setup. With a specific capacitance of up to 1019.4 F g⁻¹ and a power density of 11931.26 W kg⁻¹, BaS₃: Ni₂S₃: Sb₂S₃ has proven to be an excellent electrode material for energy storage. This remarkable electrochemical performance was further reinforced by the comparable series resistance (<em>R</em>_<em>s</em>) of 0.57 Ω. During electrocatalysis, the electrode produced an OER overpotential with a Tafel slope of 348 mV and 119 mV dec⁻¹. In contrast, the overpotential and Tafel slope in terms of the HER activity and were 211 mV and 100 mV/dec, respectively.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112394"},"PeriodicalIF":4.3,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537959","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of crystallinity of zeolite NaX as a support for potassium catalyst in transesterification of palm oil","authors":"Chaianun Pansakdanon ,&nbsp;Piyanat Seejandee ,&nbsp;Siriporn Kosawatthanakun ,&nbsp;Krittanun Deekamwong ,&nbsp;Sanchai Prayoonpokarach ,&nbsp;Jatuporn Wittayakun","doi":"10.1016/j.jpcs.2024.112389","DOIUrl":"10.1016/j.jpcs.2024.112389","url":null,"abstract":"<div><div>Zeolite NaX samples synthesized from varying hydrothermal times (HTx, x = 0, 4, 8, 12, and 24 h) were impregnated with potassium (K) to produce K/HTx as catalysts in the transesterification of palm oil with methanol. The goal of this work is to explore the influence of the crystallinity of zeolite NaX on biodiesel production. The findings from XRD, N₂ sorption, SEM-EDS, FTIR, and CO₂-TPD demonstrate that the longer hydrothermal treatment times enhance the zeolite NaX crystallinity. A pure phase of zeolite NaX was achieved from hydrothermal times of 8 h or longer. The HT0 and HT4 exhibited poor crystallinity, and consequently, the supported catalysts, K/HT0 and K/HT4, provided low biodiesel yields (29.7 % and 43.9 %, respectively) despite having similar surface area, functional groups, and morphology. The catalysts supported on fully crystallized zeolite NaX gave biodiesel yields of about 80 %. The enhanced crystallinity of zeolite increased the basicity of the K/NaX, resulting in an improved catalytic performance for the transesterification of palm oil.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112389"},"PeriodicalIF":4.3,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Porous nitrogen-doped carbons derived from poultry feathers for electrochemical capacitors","authors":"Monazza Serwar ,&nbsp;Rakhshinda Sadiq ,&nbsp;Usman Ali Rana ,&nbsp;Humaira M. Siddiqi ,&nbsp;Arturas Adomkevicius ,&nbsp;Jose A. Coca-Clemente ,&nbsp;Filipe Braga ,&nbsp;Laurence J. Hardwick","doi":"10.1016/j.jpcs.2024.112393","DOIUrl":"10.1016/j.jpcs.2024.112393","url":null,"abstract":"<div><div>The synthesis of a nitrogen doped carbon material (NDCM) from the ball-milling and chemical activation of high temperature carbonised waste chicken feathers is reported. Synthesised NDCMs with nitrogen content ranging from 2.2 to 6.6 wt% were analysed via a range of physio and electrochemical characterisation methods. The effects of carbonisation temperature, mechanical milling and chemical activation were evaluated on specific capacitance and charge retention. Electrochemical testing demonstrated that the optimised NDCM (carbonised at 700 °C followed by ball milling and chemical activation) possessed a specific capacitance of 195 F g⁻¹ at 1 A g⁻¹ current density. At the higher current density of 40 A g⁻¹ 89 % of the capacitance is retained. Moreover, this material showed a cycle life of 1000 galvanostatic charge/discharge cycles with a 1 % loss in capacitance at a current density of 5 A g⁻¹.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112393"},"PeriodicalIF":4.3,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538711","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"16O2 – 18O2 interface exchange study between gas phase and the BaFeO3–δ oxide","authors":"A.V. Khodimchuk ,&nbsp;D.M. Zakharov ,&nbsp;E.V. Gordeev ,&nbsp;N.M. Porotnikova","doi":"10.1016/j.jpcs.2024.112390","DOIUrl":"10.1016/j.jpcs.2024.112390","url":null,"abstract":"<div><div>Studies of oxygen surface exchange kinetics for BaFeO_{3–<em>δ</em>} oxide were performed using the oxygen isotope exchange method with pulsed supply of an isotopically enriched mixture (PIE) at the partial oxygen pressure 21.3 kPa in the temperature range of 350–600 °С. Oxygen surface exchange kinetics was considered in the framework of two-step model including two consecutive steps: dissociative adsorption of oxygen and incorporation of oxygen adatoms into the crystal lattice of the oxide. The rates of oxygen heterogeneous exchange (<em>r</em>_<em>H</em>), as well as the rates of dissociative adsorption (<em>r</em>_<em>a</em>) and oxygen incorporation (<em>r</em>_<em>i</em>), have been calculated. The process of oxygen dissociative adsorption at the surface of BaFeO_{3–<em>δ</em>} oxide was found to be the rate-determining step of the surface exchange. The appropriate models describing the oxygen exchange kinetics and possible mechanisms occurring in the system “gaseous oxygen – BaFeO_{3–<em>δ</em>} oxide” were discussed.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112390"},"PeriodicalIF":4.3,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537964","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning the electrochemical performance of a biphenylene coated metal as the anode for K+-ion batteries","authors":"Shaymaa Abed Hussein ,&nbsp;Rassol Hamed Rasheed ,&nbsp;Abdulkhalaq Fawzy Hamood ,&nbsp;Shelesh Krishna saraswat ,&nbsp;Jatinder Kaur ,&nbsp;Ramneet Kaur ,&nbsp;R.S.K. Sharma ,&nbsp;Bhanu Juneja ,&nbsp;Abdulrahman A. Almehizia","doi":"10.1016/j.jpcs.2024.112387","DOIUrl":"10.1016/j.jpcs.2024.112387","url":null,"abstract":"<div><div>The researchers employed density functional theory (DFT) computations to assess suitability of BP-biphenylene (b-BP) monolayers for application in potassium-ion battery systems. In their evaluations, the researchers considered various factors, like adsorption energy (E_ad) of the b-BP monolayer with adsorbed potassium adatoms, in addition to diffusion energy barrier (E_bar) and storage capacity and of potassium ions on this surface. The results indicated that the b-BP monolayer has significantly higher potassium-ion storage capacities, reaching 1026 mAh/g, compared to typical graphite anodes and other carbon materials. The E_bar for potassium ions on the b-BP monolayer was determined to be 0.22 eV. Furthermore, anticipated open-circuit voltage (OCV) values for this material were found to lie within acceptable range of 0.25–1.2 V, making it suitable for use as an anode. These research findings underscore the potential of the b-BP monolayer as an appropriate anode material for potassium-ion battery (KIBs) applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112387"},"PeriodicalIF":4.3,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537966","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}