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Indentation-induced intercolumnar shearing in AlN thin films grown on Si(111) substrate 在Si(111)衬底上生长的AlN薄膜的压痕诱导柱间剪切
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-06-11 DOI: 10.1016/j.jpcs.2025.112932
Sheng-Rui Jian , Jenh-Yih Juang
{"title":"Indentation-induced intercolumnar shearing in AlN thin films grown on Si(111) substrate","authors":"Sheng-Rui Jian ,&nbsp;Jenh-Yih Juang","doi":"10.1016/j.jpcs.2025.112932","DOIUrl":"10.1016/j.jpcs.2025.112932","url":null,"abstract":"<div><div>The interrelations between microstructure and deformation behaviors induced by using nanoindentation in AlN thin films deposited on Si(111) substrates are investigated with a Berkovich indenter in this study. The AlN thin films prepared by helicon sputtering are having apparent columnar grain structure (∼20–40 nm in diameter) with thickness of about 350 nm. The cross-sectional transmission electron microscopy (XTEM) observations performed on Berkovich nanoindentation-induced deformation region revealed evidence of cracks resulted from intercolumnar shearing in AlN thin film. Moreover, sharp shearing-induced steps at the film/substrate interface were observed, which was found to intimately correlate with the multiple pop-ins phenomena appearing in the loading part of load-displacement curve. The XTEM results also indicated that, within the Si(111) substrate, in addition to the slip bands appearing on {111} planes, there exists a nanoindentation-induced phase transformation zone containing the metastable phases of Si-III and Si-XII, accompanying with substantial amorphous regions. An indentation-energy model based on the shearing crack driving deformation is proposed to evaluate the intercolumnar shear stress for AlN thin film.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112932"},"PeriodicalIF":4.3,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144269993","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}
引用次数: 0
Formation of intermetallic phases and texture evolution in Ni0.95Mo0.05/Ti multilayer Ni0.95Mo0.05/Ti多层材料金属间相的形成及织构演变
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-06-10 DOI: 10.1016/j.jpcs.2025.112927
A.S. Konashuk , E.O. Filatova , A.U. Gaisin , A.V. Karataev , D.V. Danilov , V.A. Matveev , S.S. Sakhonenkov
{"title":"Formation of intermetallic phases and texture evolution in Ni0.95Mo0.05/Ti multilayer","authors":"A.S. Konashuk ,&nbsp;E.O. Filatova ,&nbsp;A.U. Gaisin ,&nbsp;A.V. Karataev ,&nbsp;D.V. Danilov ,&nbsp;V.A. Matveev ,&nbsp;S.S. Sakhonenkov","doi":"10.1016/j.jpcs.2025.112927","DOIUrl":"10.1016/j.jpcs.2025.112927","url":null,"abstract":"<div><div>This study presents a comprehensive investigation of the chemical and structural properties, particularly the texture, of glass/[Ni<sub>0</sub><sub>.</sub><sub>95</sub>Mo<sub>0</sub><sub>.</sub><sub>05</sub>/Ti]<sub>N</sub> multilayer systems with period thicknesses ranging from 4 to 20 nm. A combination of X-ray diffraction (XRD), X-ray reflectometry (XRR), high resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED) and X-ray photoelectron spectroscopy (XPS) was employed for the analysis. A gradual change in the preferred orientation of hexagonal α-Ti crystallites from (002) to (100) with increasing period thickness was revealed, which potentially explains the growth of layer waviness from the substrate to the surface with increase of period thickness. Crystallization of Ni<sub>0</sub><sub>.</sub><sub>95</sub>Mo<sub>0.05</sub> in the form of solid solution was established. The formation of Ni<sub>1-x</sub>Ti<sub>x</sub> intermetallic compounds at the interfaces was shown, with an average stoichiometry of x ≈ 0.5. These presumably comprise a mixture of Ni-rich and Ti-rich intermetallics. As the period thickness increases, crystallization of the intermetallics in the form of mixture of Ni<sub>3</sub>Ti and Ti<sub>2</sub>Ni as well as refinement (fragmentation) of the grains of the intermetallic compounds was revealed. The results obtained provide insights into the problem of creating sharp interfaces in multilayered systems, which is essential for the development of high-efficient reflective elements for neutron optics as well as for X-ray microscopy in the spectral range of the “water window\".</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112927"},"PeriodicalIF":4.3,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270048","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}
引用次数: 0
2D hafnium halides and hetero halides: Bridging topological properties and quantum capacitance 二维卤化铪和杂卤化铪:桥接拓扑性质和量子电容
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-06-09 DOI: 10.1016/j.jpcs.2025.112928
Jigneshkumar B. Barot , Himalay Kolavada , Sanjeev K. Gupta , P. N. Gajjar
{"title":"2D hafnium halides and hetero halides: Bridging topological properties and quantum capacitance","authors":"Jigneshkumar B. Barot ,&nbsp;Himalay Kolavada ,&nbsp;Sanjeev K. Gupta ,&nbsp;P. N. Gajjar","doi":"10.1016/j.jpcs.2025.112928","DOIUrl":"10.1016/j.jpcs.2025.112928","url":null,"abstract":"<div><div>Two-dimensional (2D) topological insulators (TIs) have become an intriguing family of materials due to their potential applications in spintronics, quantum computing, and nanoelectronics, as well as their resilient edge states shielded by time-reversal symmetry. The structural, electronic, optical and topological characteristics of hafnium halides and their hetero halides (<span><math><mrow><msub><mtext>Hf</mtext><mn>2</mn></msub><msub><mi>X</mi><mn>2</mn></msub></mrow></math></span>, where X = one or two halogen from Cl, Br and I) are examined in this work. We verify their non-trivial topological character by analyzing their stability, band structures, and topological invariants using first-principles density functional theory (DFT) computations. Our findings show that halide composition and spin-orbit coupling (SOC) have a major impact on band inversion. The topological insulator nature is confirmed by the presence of gapless edge states and the computed z2 invariant. Optical properties of these materials, such as their absorption spectra and dielectric function, demonstrate their potential for use in optoelectronics. Additionally, calculations of quantum capacitance show that it has a large capacity for storing charge. This thorough investigation of hafnium halides and hafnium hetero halides identifies them as viable options for 2D TIs with a variety of applications in optoelectronics and energy storage.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112928"},"PeriodicalIF":4.3,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144254081","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}
引用次数: 0
From UV to IR: Unveiling the photocatalytic and optoelectronic promise of Cs2ReX (X= Cl, Br, I) compounds 从紫外到红外:揭示Cs2ReX (X= Cl, Br, I)化合物的光催化和光电子前景
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-06-08 DOI: 10.1016/j.jpcs.2025.112923
Mohamed El Amine El Goutni , Hela Ferjani , Mohammed Batouche , Taib Seddik
{"title":"From UV to IR: Unveiling the photocatalytic and optoelectronic promise of Cs2ReX (X= Cl, Br, I) compounds","authors":"Mohamed El Amine El Goutni ,&nbsp;Hela Ferjani ,&nbsp;Mohammed Batouche ,&nbsp;Taib Seddik","doi":"10.1016/j.jpcs.2025.112923","DOIUrl":"10.1016/j.jpcs.2025.112923","url":null,"abstract":"<div><div>In this study, the structural, electronic, optical, and magnetic properties of vacancy-ordered double perovskites Cs<sub>2</sub>ReX<sub>6</sub> (X = Cl, Br, I) are investigated using density functional theory (DFT). GGA + mBJ calculations yield band gaps of 2.68 eV (Cl), 2.19 eV (Br), and 1.40 eV (I). The valence band maximum (VBM) potentials decrease from +2.54 V to +1.88 V and +1.11 V versus the normal hydrogen electrode (NHE), while the conduction band minimum (CBM) values are −0.14 V, −0.31 V, and −0.29 V, respectively. These trends are influenced by increasing halogen ionic radius and decreasing electronegativity. Mechanical stability is confirmed through elastic constants, and all compounds show ductile behavior. Cs<sub>2</sub>ReI<sub>6</sub> exhibits enhanced infrared absorption and the highest dielectric constant (<em>ε</em><sub>1</sub>(∞) = 7.62), indicating strong optical response in the IR region. Magnetic calculations reveal a ferromagnetic ground state for all compounds, with total magnetic moments close to 3 μB, mainly contributed by Re 5d electrons. The combination of favorable band edge positions, stable ferromagnetism, and strong light absorption suggests that Cs<sub>2</sub>ReX<sub>6</sub> materials are promising candidates for photocatalysis, optoelectronics, and spintronic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112923"},"PeriodicalIF":4.3,"publicationDate":"2025-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144255073","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}
引用次数: 0
Understanding the interface-driven thermoelectric behaviour of Bi2Te3–Ga2Te3 alloys 了解Bi2Te3-Ga2Te3合金的界面驱动热电行为
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-06-06 DOI: 10.1016/j.jpcs.2025.112904
Varinder Pal , P.R. Sreeram , Surafel Shiferaw Legese , Priyam Srivastava , Rani Rohini , Kamanio Chattopadhyay , Manas Paliwal , Chandra Sekhar Tiwary
{"title":"Understanding the interface-driven thermoelectric behaviour of Bi2Te3–Ga2Te3 alloys","authors":"Varinder Pal ,&nbsp;P.R. Sreeram ,&nbsp;Surafel Shiferaw Legese ,&nbsp;Priyam Srivastava ,&nbsp;Rani Rohini ,&nbsp;Kamanio Chattopadhyay ,&nbsp;Manas Paliwal ,&nbsp;Chandra Sekhar Tiwary","doi":"10.1016/j.jpcs.2025.112904","DOIUrl":"10.1016/j.jpcs.2025.112904","url":null,"abstract":"<div><div>Thermoelectricity is one of the interesting solid-state energy conversion techniques for waste heat recovery. Bi<sub>2</sub>Te<sub>3</sub> is a widely used thermoelectric material with a narrow bandgap and rhombohedral crystal structure. On the other hand, Ga<sub>2</sub>Te<sub>3</sub> is another interesting phase with a wider bandgap and zinc-blend crystal structure that shows ultra-low thermal conductivity. In the present investigation, the multiphase alloys with varying fractions of these phases have been prepared to explore the possible energy filtering effect. Among the investigated alloys, an interesting high electrical conductivity and Seebeck coefficient was observed for the eutectic alloy, resulting in a thermoelectric Figure of merit (<em>zT</em>) of 0.54. On the other hand, a significant reduction of about 16 percent in total thermal conductivity at room temperature is observed due to the increased interfaces and Ga<sub>2</sub>Te<sub>3</sub> phase. Moreover, the role of the interface in deciding the electronic transport is explained using the possible heterojunction between the Bi<sub>2</sub>Te<sub>3</sub> and Ga<sub>2</sub>Te<sub>3</sub> phases. This study examines the role of phase equilibria and interface engineering in designing new eutectics with improved thermoelectric performance.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112904"},"PeriodicalIF":4.3,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144255075","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}
引用次数: 0
Tunable ohmic contacts in two-dimensional ZnO monolayer via surface-engineered metallic Pd substrates: A first principles study 通过表面工程金属Pd衬底的二维ZnO单层可调谐欧姆接触:第一性原理研究
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-06-06 DOI: 10.1016/j.jpcs.2025.112921
Lanli Chen , Zhihua Xiong , Hongduo Hu , Haiqing Han , Yuanyuan Cui
{"title":"Tunable ohmic contacts in two-dimensional ZnO monolayer via surface-engineered metallic Pd substrates: A first principles study","authors":"Lanli Chen ,&nbsp;Zhihua Xiong ,&nbsp;Hongduo Hu ,&nbsp;Haiqing Han ,&nbsp;Yuanyuan Cui","doi":"10.1016/j.jpcs.2025.112921","DOIUrl":"10.1016/j.jpcs.2025.112921","url":null,"abstract":"<div><div>Achieving reliable ohmic contacts at metal-semiconductor interfaces is crucial for reducing carrier injection barriers and optimizing device performance. However, creating a low Schottky barrier at the metal/ZnO interface remains challenging. Herein, we present a comprehensive investigation into monolayer ZnO contacted by surface-engineered-Pd substrate with <em>X</em>-modification (<em>X</em> = N, H, O) via first-principles calculations based on the DFT + <em>U</em> method. The results show that the contact types and Schottky barrier heights (SBH) of Pd/ZnO heterojunctions can be effectively tuned by <em>X</em>-modification. The Pd–ZnO heterojunction forms an <em>n</em>-type Schottky contact with the SBH of 0.675 eV. The Pd–H–ZnO heterojunction yields a <em>p</em>-type Schottky contact with the SBH of 0.571 eV. Notably, the Pd–N–ZnO heterojunction transitions from an <em>n</em>-type to a quasi-ohmic with an ultra-low SBH of 0.068 eV, suggesting its potential for energy-efficient transistor device. In contrast, the Pd–O–ZnO heterojunction forms a <em>p</em>-type ohmic contact with the SBH of −0.159 eV, attributed to significant work function variation and structural distortion. The SBH in the Pd–O–ZnO heterostructure can be modulated by adjusting oxygen coverage, enabling a transition from a <em>p</em>-type Schottky contact to a <em>p</em>-type ohmic contact. Additionally, the contact type of the Pd–O–ZnO heterostructure can be fine-tuned by applying strain, shifting from a <em>p</em>-type ohmic contact to a quasi-ohmic contact when strain exceeds 4 %, The ability to achieve both <em>p</em>-type and <em>n</em>-type ohmic contacts suggests that surface-engineered Pd substrates on two-dimensional ZnO-based materials may have potential applications in complementary metal-oxide-semiconductor (CMOS) devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112921"},"PeriodicalIF":4.3,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242635","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}
引用次数: 0
Unraveling the electronic, vibrational, thermodynamic, optical and piezoelectric properties of LiNbO3, LiTaO3 and Li2NbTaO6 from first-principles calculations 从第一性原理计算中揭示了LiNbO3、LiTaO3和Li2NbTaO6的电子、振动、热力学、光学和压电性质
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-06-06 DOI: 10.1016/j.jpcs.2025.112879
Debidutta Pradhan, Rojalin Swain, Souvagya Kumar Biswal, Jagadish Kumar
{"title":"Unraveling the electronic, vibrational, thermodynamic, optical and piezoelectric properties of LiNbO3, LiTaO3 and Li2NbTaO6 from first-principles calculations","authors":"Debidutta Pradhan,&nbsp;Rojalin Swain,&nbsp;Souvagya Kumar Biswal,&nbsp;Jagadish Kumar","doi":"10.1016/j.jpcs.2025.112879","DOIUrl":"10.1016/j.jpcs.2025.112879","url":null,"abstract":"<div><div>The piezoelectric and optical properties are pivotal in advancing modern microelectronics and smart device technologies. In this context, LiNbO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and LiTaO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> emerge as promising functional perovskites, exhibiting appreciable ferroelectric and nonlinear optical properties with a broad range of applications. In this study, we have investigated electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, LiTaO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and Li<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>NbTaO<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> using first-principles calculations based on density functional theory. We have checked the structural stability by calculating the tolerance factor and formation energy before proceeding to further calculations. The ground state electronic band structures and corresponding density of states establish their semiconducting nature with a wide band gap range of 3.5–3.7 eV. Optical properties, including the dielectric function, absorption coefficient, optical conductivity, refractive index, absorbance, and reflectance, were simulated using time-dependent perturbation theory. Furthermore, the piezoelectric properties and Born effective charges were systematically investigated to elucidate the underlying correlation between covalency and induced polarization. In these materials, the distortion affected by the small ionic radius of Li<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, coupled with the strong covalent interaction between transition metal elements and oxygen, leads to high spontaneous polarization, enhancing their piezoelectric and optical properties.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112879"},"PeriodicalIF":4.3,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242630","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}
引用次数: 0
Sphere-like Co-doped Ni metal-organic framework for enhanced oxygen evolution reaction 球状共掺杂镍金属有机骨架增强析氧反应
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-06-06 DOI: 10.1016/j.jpcs.2025.112918
Mani Sivakumar , Veeramani Vediyappan , Manivannan Bhuvaneshwari , Balamurugan Muthukutty , Ponnaiah Sathish Kumar , Seong-Cheol Kim , Krishnapandi Alagumalai , Gabriela Sandoval-Hevia
{"title":"Sphere-like Co-doped Ni metal-organic framework for enhanced oxygen evolution reaction","authors":"Mani Sivakumar ,&nbsp;Veeramani Vediyappan ,&nbsp;Manivannan Bhuvaneshwari ,&nbsp;Balamurugan Muthukutty ,&nbsp;Ponnaiah Sathish Kumar ,&nbsp;Seong-Cheol Kim ,&nbsp;Krishnapandi Alagumalai ,&nbsp;Gabriela Sandoval-Hevia","doi":"10.1016/j.jpcs.2025.112918","DOIUrl":"10.1016/j.jpcs.2025.112918","url":null,"abstract":"<div><div>In recent years, economically viable multifunctional materials with large surface areas and exposed active metal sites, based on bimetallic metal-organic frameworks (MOFs), have emerged as excellent candidates for oxygen evolution reaction (OER). In this study, we synthesized sphere-like Co@Ni-MOF-X and Ni-MOF samples via a hydrothermal approach using 1,4-dicarboxylic acid as the organic source. Surface morphology and XRD patterns of the sphere-like Co@Ni-MOF-X and Ni-MOF samples were examined to confirm their crystallographic structure, phase purity, and morphology of as synthesized MOFs. Subsequently, modified electrodes using the sphere-like Co@Ni-MOF-X and Ni-MOF samples were subjected to electrochemical impedance spectroscopy (EIS) and linear sweep voltammetry (LSV) to assess their charge transfer resistance (R<sub>ct</sub>) and OER performance in alkaline media. The Co@Ni-MOF-2 (317 mV) and Co@Ni-MOF-3 (293 mV) samples exhibited promising OER performance at a scan rate of 10 mV s<sup>−1</sup>. Additionally, the Co@Ni-MOF-2 and Co@Ni-MOF-3 samples showed Tafel plot values of 140 and 168 mV dec<sup>−1</sup>, respectively. Furthermore, Co@Ni-MOF-2 demonstrated good stability performance.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112918"},"PeriodicalIF":4.3,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242649","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}
引用次数: 0
Calcium-decorated boron-carbide T-graphene nanocage for hydrogen storage: A DFT study 用于储氢的钙修饰碳化硼t -石墨烯纳米笼:DFT研究
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-06-06 DOI: 10.1016/j.jpcs.2025.112922
Imran Hasan , Suranjana V. Mayani , Suhas Ballal , Abhayveer Singh , Shaker Al-Hasnaawei , T. Krithiga , Subhashree Ray , Kamal Kant Joshi
{"title":"Calcium-decorated boron-carbide T-graphene nanocage for hydrogen storage: A DFT study","authors":"Imran Hasan ,&nbsp;Suranjana V. Mayani ,&nbsp;Suhas Ballal ,&nbsp;Abhayveer Singh ,&nbsp;Shaker Al-Hasnaawei ,&nbsp;T. Krithiga ,&nbsp;Subhashree Ray ,&nbsp;Kamal Kant Joshi","doi":"10.1016/j.jpcs.2025.112922","DOIUrl":"10.1016/j.jpcs.2025.112922","url":null,"abstract":"<div><div>The Boron-carbide T-graphene (BC) nanocage, functionalized with a calcium (Ca) atom as an alkaline-earth metal dopant, was investigated for its potential as a high-capacity hydrogen storage material. All calculations were performed using density functional theory (DFT) at the B3LYP/6-311G(d,p) level of theory. A single Ca atom was initially decorated into the BC nanocage to evaluate its hydrogen adsorption capabilities. The results of Natural Bond Orbital (NBO) Analysis, molecular electrostatic potential (MEP) maps, and quantum theory of atoms in molecules (QTAIM) analysis revealed that the incorporation of Ca atoms with BC (Ca–BC) enhanced the adsorption of H<sub>2</sub> molecules. The Ca–BC nanocage demonstrated the ability to adsorb up to six H<sub>2</sub> molecules per Ca atom, with an average adsorption energy of approximately −0.20 eV per H<sub>2</sub> molecule, indicating physisorption. To further assess the hydrogen storage capacity, the BC nanocage was doped with the maximum possible number of Ca atoms (six Ca atoms, denoted as 6Ca–BC). This system exhibited a high gravimetric hydrogen storage capacity of 8.7 wt%, highlighting the potential of the Ca–BC nanocage as an excellent candidate for H<sub>2</sub> storage applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112922"},"PeriodicalIF":4.3,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144255074","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}
引用次数: 0
Design and optimization of high responsivity and detectivity of lead-free tin-based perovskite photodetectors by numerical simulation 基于数值模拟的无铅锡基钙钛矿光电探测器的设计与优化
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-06-06 DOI: 10.1016/j.jpcs.2025.112919
WeiWei Xie , ChaoLing Du , YangMao Luo , ShuiYan Cao
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