Solid State Communications最新文献

{"title":"Aqueous synthesis and optical study of undoped and Gd-doped ZnS semiconductor nanoparticles (Zn1-3xGd2xS): Environmental toxicity assessment","authors":"Iheb Hafsouni ,&nbsp;Houcine Labiadh ,&nbsp;Tariq Altalhi ,&nbsp;Amine Mezni ,&nbsp;Badreddine Sellami","doi":"10.1016/j.ssc.2025.115915","DOIUrl":"10.1016/j.ssc.2025.115915","url":null,"abstract":"<div><div>Using the nucleation-doping strategy, bare ZnS and ZnS/Gd nanoparticles (NPs) have been elaborated at 80 °C in a basic aqueous solution. Different samples including Gd: ZnS NPs with 3, 5 and 10 % Gd doping were prepared and characterised by different techniques such as X-ray diffraction, infrared absorption and photoluminescence (PL) spectroscopy. The morphology of the obtained nanoparticles was established by transmission electron microscopy coupled with high resolution microscopy (HRTEM). The energy gap (E_g) of the samples were calculated using the classic UV–Visible technique coupled with the Tauc equation. The PL response of both ZnS and ZnS/Gd NPs showed a broad emission in the visible range shifted with the increasing the Gd percentage. The chemical species of crystalline growth were identified using Fourier transform. It is important to obtain NPs that meet the requirements of the application, but their toxicity to the environment needs to be investigated. The main objective of this study is to explain the filtration capacity (FC) and the induction of oxidative stress in the digestive gland and in the gills of the Mediterranean mussel (<em>Mytilus galloprovincialis</em>). The activities of antioxidant enzymes (superoxide dismutase (SOD), catalase (CAT)) and AChE have been measured in the digestive gland after exposure to the following substances to 50 mg/L and 100 mg/L of ZnS, ZnS: Gd (3 %), ZnS: Gd (5 %) and ZnS: Gd (10 %). Undoped ZnS and Gd-doped ZnS (3 and 5 %) do not show a significant effect indicating a minimal interaction between these nanoparticles and the non target organisms. In contrast, Gd-doped ZnS (10 %) increases the activities of SOD, CAT and AChE. These findings provide the first evidence for the formation of ZnS NPs using an aqueous method and highlight the importance of understanding the biological targets of NPs when assessing their prospective impact on environmental model organisms.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"400 ","pages":"Article 115915"},"PeriodicalIF":2.1,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578447","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Improving the enormous coercivity in Ba0.54Ca0.46Fe6.5Al5.5O19 M-type hexaferrite via annealing treatment, prepared by sol-gel auto-combustion method","authors":"Mohamed Sadik ,&nbsp;Zineb Yamkane ,&nbsp;Soukaina Elkhouad ,&nbsp;Reda Moubah ,&nbsp;Meryem Moutataouia ,&nbsp;Hassan Lassri ,&nbsp;Lotfi Bessais ,&nbsp;Jihed Horcheni ,&nbsp;Hamdi Jaballah ,&nbsp;Mustapha Abdellaoui","doi":"10.1016/j.ssc.2025.115912","DOIUrl":"10.1016/j.ssc.2025.115912","url":null,"abstract":"<div><div>Improved rare-earth-free M-type hexaferrite powders with the formula <span><math><mrow><msub><mtext>Ba</mtext><mn>0.54</mn></msub><msub><mtext>Ca</mtext><mn>0.46</mn></msub><msub><mtext>Fe</mtext><mn>6.5</mn></msub><msub><mtext>Al</mtext><mn>5.5</mn></msub><msub><mi>O</mi><mn>19</mn></msub></mrow></math></span> were synthesized via the sol-gel auto-combustion method. The samples were annealed between 1100 °C and 1250 °C with a 50 °C step. The effects of annealing treatment on the structural, microstructural and magnetic properties were studied. X-ray diffraction analysis show <span><math><mrow><msub><mtext>Ba</mtext><mn>0.54</mn></msub><msub><mtext>Ca</mtext><mn>0.46</mn></msub><msub><mtext>Fe</mtext><mn>6.5</mn></msub><msub><mtext>Al</mtext><mn>5.5</mn></msub><msub><mi>O</mi><mn>19</mn></msub></mrow></math></span> as major phase with impurity for the calcination temperatures below 1250 °C and single phase at 1250 °C. The average crystal size increases (50.23–74.14 nm) with the increase in the annealing temperature. The surface morphology was examined using field emission scanning electron microscopy, an average grain size was found to increase from 0.58 to 0.97 μm. <span><math><mrow><msub><mtext>Ba</mtext><mn>0.54</mn></msub><msub><mtext>Ca</mtext><mn>0.46</mn></msub><msub><mtext>Fe</mtext><mn>6.5</mn></msub><msub><mtext>Al</mtext><mn>5.5</mn></msub><msub><mi>O</mi><mn>19</mn></msub></mrow></math></span> powders showed an enormous coercivity (<span><math><mrow><msub><mi>H</mi><mi>c</mi></msub></mrow></math></span>) that increased from a value of 21.16 kOe to 24.18 kOe with increasing annealing temperature from 1100 °C to 1250 °C. Various magnetic parameters were estimated including the anisotropy field (<span><math><mrow><msub><mi>H</mi><mi>a</mi></msub></mrow></math></span>) and the effective magnetic anisotropy constant (<span><math><mrow><msub><mi>K</mi><mrow><mi>e</mi><mi>f</mi><mi>f</mi></mrow></msub></mrow></math></span>) which permitted us to understand the effect of annealing treatment on the values of <span><math><mrow><msub><mi>H</mi><mi>c</mi></msub></mrow></math></span>. The obtained <span><math><mrow><msub><mi>H</mi><mi>c</mi></msub></mrow></math></span> values in <span><math><mrow><msub><mtext>Ba</mtext><mn>0.54</mn></msub><msub><mtext>Ca</mtext><mn>0.46</mn></msub><msub><mtext>Fe</mtext><mn>6.5</mn></msub><msub><mtext>Al</mtext><mn>5.5</mn></msub><msub><mi>O</mi><mn>19</mn></msub></mrow></math></span> powders demonstrate a significant potential for the high-density recording applications, thereby presenting a cost-effective alternative to expensive rare-earth materials.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"400 ","pages":"Article 115912"},"PeriodicalIF":2.1,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143591993","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A comprehensive DFT study on the physical attributes of Li based Half-Heusler compounds LiYXZ (X = Pt, Pd; Z = Si, Ge)","authors":"Mumtaz Manzoor ,&nbsp;Jisha Annie Abraham ,&nbsp;Muhammad Aslam ,&nbsp;Bandar Ali Al-Asbahi ,&nbsp;Ramesh Sharma","doi":"10.1016/j.ssc.2025.115875","DOIUrl":"10.1016/j.ssc.2025.115875","url":null,"abstract":"<div><div>In the present article, we have explored two quaternary Heusler compounds LiYXZ (X = Pt, Pd; Z = Si, Ge) possessing 18-valence electrons. The electronic band plots of both compounds reveal the semiconducting nature of them depicting the presence of an indirect forbidden energy gap of 1.038 eV for LiYPtSi and 0.443 eV for LiYPdGe respectively. This report presented the structural stability, mechanical, electronic, optical and transport properties were investigated by the FP-LAPW method and semiclassical Boltzmann transport theory using first-principles calculations for the practical utilization of the materials. Exchange-correlation effect is treated with the generalized gradient approximation with Perdew Burke Ernzerhof scheme (GGA-PBE) and Trans-Blaha modified Becke-Johnson (mBJ) exchange potential. Important optical responses of studied quaternary Heuslers are found in the visible and infrared energy range. The melting point of LiYPtSi and LiYPdGe are calculated as 1353.59 ± 300 K and 1435.20 ± 300 K respectively; owing to this fact all the prime thermoelectric properties along with the Figure of Merit (zT) are calculated in the temperature range of 1200 K. The investigated materials are purely anisotropic with ductile property, dynamically and mechanically stable. In an overview of thermoelectric properties, the Seebeck coefficient and the lattice thermal conductivity at 300 K for LiYPtSi are 241 μV/K, 1.34 × 10¹⁵ W/mK and for LiYPdGe are 238 μV/K, 1.00 × 10¹⁵W/mK respectively. The respective value of zT was 0.06 and 0.068 at the 300 K that ensures the materials is not to be efficient thermoelectric elements in the room-temperature range but at high temperature.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"400 ","pages":"Article 115875"},"PeriodicalIF":2.1,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143591991","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Diisopropylammonium-halide (dipaHal) ferroelectric molecular crystals: Prospects, developments and controversies","authors":"Mamataj Khatun ,&nbsp;Ekramul Kabir","doi":"10.1016/j.ssc.2025.115897","DOIUrl":"10.1016/j.ssc.2025.115897","url":null,"abstract":"<div><div>Over the past few years, there has been a notable surge in research interest directed towards organic molecular ferroelectrics. Consequently, it is now a critical juncture to delve into the fundamental structural constraints of molecular ferroelectrics, exploring various structural parameters, thermal characteristics, and distinct dielectric properties. This review paper embarks on a comprehensive examination of organic ferroelectrics, centering its focus on diisopropylammonium halides as a representative example. Within these pages, we provide an in-depth analysis of recent advancements in the field, encompassing their ferroelectric and dielectric properties, phase transition temperatures, and the phenomenon of spontaneous polarization. These insights open up new avenues for practical applications of organic ferroelectrics in diverse domains. However, it's worth noting that within this review, we also tackle a contentious issue that arises with diisopropylammonium iodide. This controversy revolves around the determination of the actual value of polarization, a topic that is thoroughly examined and discussed.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"400 ","pages":"Article 115897"},"PeriodicalIF":2.1,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143563094","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A DFT Insight on the physical, optoelectronic and thermoelectric characteristics of half-Heusler NaZn(N/P) compounds for power generation applications","authors":"Abrar Nazir ,&nbsp;Ejaz Ahmad Khera ,&nbsp;Mumtaz Manzoor ,&nbsp;Ramesh Sharma ,&nbsp;Faiza Benabdallah ,&nbsp;Refka Ghodhbani","doi":"10.1016/j.ssc.2025.115896","DOIUrl":"10.1016/j.ssc.2025.115896","url":null,"abstract":"<div><div>The structural, mechanical, optoelectronic and thermoelectric characteristics of half-Heusler NaZnX (X = N, P) compounds has been explored by utilizing density functional theory. The FP-LAPW system as applied in the WIEN2k code has been used with the exchange-correlation functional of Perdew Burke and Ernzerhof (PBE) and TB-mBJ. The formation and cohesive energy confirms the structural stability and mechanical parameters shows the ductile nature of studied materials. The calculated band structure results show direct band gap along “Γ” of 0.94 eV and 1.60 eV for NaZnN and NaZnP composites, respectively by employing mBJ-GGA potential. Additionally, the study of optical characteristics has involved examining the changes in several parameters as a function of photon energy over a broad range of 0–12 eV. The computed optical parameters showed that NaZnP is best material due to higher value of optical conductivity, dielectric function and higher refractive index. The predicted transport parameters, such as thermal conductivity, power factor, and electrical conductivity, are ideal for thermoelectric gadgets because they tend to rise with temperature. Slack's model is used to compare the temperature-dependent κ_l of hH NaZnX (X = N and P). The BoltzTrap code which is based on the semi-classical Boltzmann Transport theory incorporating the rigid band and constant relaxation time approximation are used. Based on estimated energy band structures, the optical spectra's peaks' origins are found. In the UV field, significant absorption has been expected by this work.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"400 ","pages":"Article 115896"},"PeriodicalIF":2.1,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143548563","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nonlinear near-field microwave probing of Andreev bound states in ultrathin YBa2Cu3O7−x films","authors":"E.E. Pestov ,&nbsp;E.A. Arkhipova ,&nbsp;A.I. El’kina ,&nbsp;D.V. Masterov ,&nbsp;A.E. Parafin ,&nbsp;S.A. Pavlov ,&nbsp;P.A. Yunin ,&nbsp;D.A. Savinov","doi":"10.1016/j.ssc.2025.115887","DOIUrl":"10.1016/j.ssc.2025.115887","url":null,"abstract":"<div><div>Boundary surfaces in epitaxial films of high-temperature oxides can host Andreev bound states. At low temperatures, these states should contribute to nonlinear microwave response and strongly enhance it. Using the nonlinear near-field microwave technique, the temperature dependence of the third harmonic power <span><math><mrow><msub><mrow><mi>P</mi></mrow><mrow><mn>3</mn><mi>ω</mi></mrow></msub><mrow><mo>(</mo><mi>T</mi><mo>)</mo></mrow></mrow></math></span> and its anisotropy in the <span><math><mrow><mo>(</mo><mi>a</mi><mi>b</mi><mo>)</mo></mrow></math></span> plane have been studied for ultrathin <span><math><mrow><msub><mrow><mi>YBa</mi></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mi>Cu</mi></mrow><mrow><mn>3</mn></mrow></msub><msub><mrow><mi>O</mi></mrow><mrow><mn>7</mn><mo>−</mo><mi>x</mi></mrow></msub></mrow></math></span> films. We observe a kink on the dependence <span><math><mrow><msub><mrow><mi>P</mi></mrow><mrow><mn>3</mn><mi>ω</mi></mrow></msub><mrow><mo>(</mo><mi>T</mi><mo>)</mo></mrow></mrow></math></span> at temperature <span><math><mrow><msub><mrow><mi>T</mi></mrow><mrow><mi>kink</mi></mrow></msub><mo>∼</mo><mn>20</mn><mo>−</mo><mn>30</mn><mspace></mspace><mi>K</mi></mrow></math></span>. For <span><math><mrow><mi>T</mi><mo>&lt;</mo><msub><mrow><mi>T</mi></mrow><mrow><mi>kink</mi></mrow></msub></mrow></math></span>, the third harmonic power monotonously increases as the temperature decreases. Additionally, the nonlinear microwave response demonstrates a larger contribution when the supercurrent flows along the <span><math><mi>a</mi></math></span> and <span><math><mi>b</mi></math></span> axes of the films. Our experimental results indicate that these low temperature features can be associated with the presence of Andreev bound states at the twin boundaries and/or the film edges.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"400 ","pages":"Article 115887"},"PeriodicalIF":2.1,"publicationDate":"2025-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143563093","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantum spin-valley effect: Dynamical polarization and optical properties of silicene","authors":"Le Van Tan","doi":"10.1016/j.ssc.2025.115882","DOIUrl":"10.1016/j.ssc.2025.115882","url":null,"abstract":"<div><div>We present a theoretical realization of the dynamical polarization and optical absorption coefficient of the semiconductor silicene under the influence of a perpendicular electric field. Using Green’s function theory, we derive the dynamical polarization function and, through the Ehrenreich–Cohen model, we obtain the dynamical dielectric function when a perpendicular electric field is applied to the system. Our analytical calculations reveal that silicene has a small energy gap, which can be controlled by the perpendicular electric field. We find that there is a significant difference in the spin-valley polarization of the polarization function for the spin-up and spin-down states. In particular, the optical absorption results show that the absorption of silicene is low, around 50 meV, and the external electric field and temperature play a crucial role in determining the optical absorption peaks. Compared with ab initio calculations, we discuss the validity of the methods used in the literature. The detailed results of the dynamical polarization function and the spin-valley optical absorption coefficient of silicene are presented.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115882"},"PeriodicalIF":2.1,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529318","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystallographic and photoluminescent features of Dy3+- activated Ca8ZnBi(VO4)7 nanosample produced by combustion for use in advanced solid - state lighting and latent fingerprinting applications","authors":"Neeraj Sehrawat ,&nbsp;Poonam Devi ,&nbsp;Hina Dalal ,&nbsp;Diksha Solanki ,&nbsp;Ojas Garg ,&nbsp;Neelam Kumari ,&nbsp;R. Punia ,&nbsp;Sapana Garg","doi":"10.1016/j.ssc.2025.115891","DOIUrl":"10.1016/j.ssc.2025.115891","url":null,"abstract":"<div><div>Synthesis of trivalent dysprosium (Dy³⁺) ions activated nanocrystalline vanadate based Ca₈ZnBi(VO₄)₇ phosphor was done using the solution combustion method. Using Rietveld refinement and <em>x</em>-ray diffraction profiles, the trigonal phase of the constructed series with the <em>R</em>3<em>c</em> (161) space group was verified. The PL emission spectrum reveals two different bands at 485 and 575 nm. The bright blue emission peak at 485 nm is attributed to the ⁴F_9/2 → ⁶H_15/2 hypersensitive transition of Dy³⁺ ions. Electron microscopy techniques, TEM and SEM, were exercised to analyze the structural characteristics. Energy dispersive X-ray analysis (EDAX), was utilized to compute the elemental composition. The host and optimal nanopowder had a band gap of 3.18 eV and 3.16 eV. The optimal nanomaterial has a decay time of 0.7470 ms, quantum efficiency of 64.80 %, and non-radiative rates of 471.1 s⁻¹. The colorimetric quantities with color coordinates (0.3167, 0.3349), and correlated color temperature (6257 K), indicate that it emits cool white light and can be used in outdoor lighting devices such as white LEDs and making it ideal for latent fingerprint (LFP) development.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115891"},"PeriodicalIF":2.1,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143548801","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of multilayer stacking on the physical properties of 2D CdS using the DFT method","authors":"Ibrahim Bziz ,&nbsp;El Houssine Atmani ,&nbsp;Adil Es-Smairi ,&nbsp;Nejma Fazouan ,&nbsp;A. Yvaz ,&nbsp;D.P. Rai","doi":"10.1016/j.ssc.2025.115893","DOIUrl":"10.1016/j.ssc.2025.115893","url":null,"abstract":"<div><div>In this paper, we have implemented a DFT based Wien2k code to investigate the optoelectronic properties of different CdS multilayers ranging from 1 to 6 stacked layers. The structural properties of CdS multilayers optimized using the GGA-PBEsol approximation show that the different stacked layers are mechanically stable. The optoelectronic properties of CdS multilayers require calculations by the TB-mBJ approach to obtain satisfactory results. Our computational results obtained for the energy band structures show that the gap energy of the first three stacked layers exhibits large gap energy in comparison with the bulk and decreases as well as the stacked layers number increases. Reflectivity and absorption coefficient increase as the number of stacked layers increases, while transmittance decreases. We also note that the first three stacked layers have higher transmittance in the visible range than the bulk. This work proves that nanostructuring by a gradual transition from 3D to 2D structures offers a marked improvement in optoelectronic properties and provides a way to tune the physical properties of the CdS multilayer structure by varying the number of stacked layers. Thus, stacked layers could provide promising efficiency when used as a buffer layer for heterojunction solar cells.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115893"},"PeriodicalIF":2.1,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529319","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the electronic structures and mechanical properties of (TiZrHfNbTa)C1-xNx high-entropy carbonitrides from first-principles calculations","authors":"Hongshu Jin ,&nbsp;Zhiying Lv ,&nbsp;Fanyong Zhang ,&nbsp;Senlong He ,&nbsp;Ying Luo ,&nbsp;Liangquan Wang ,&nbsp;Fuxing Yin","doi":"10.1016/j.ssc.2025.115890","DOIUrl":"10.1016/j.ssc.2025.115890","url":null,"abstract":"<div><div>In this study, the effects of different N contents on the mechanical and electronic properties of (TiZrHfNbTa)C_1-xN_x high-entropy carbonitrides were studied by density functional theory. The special quasi-random structure (SQS) method was employed to construct the cell structures. Results indicated that high-entropy alloys exhibited excellent mechanical properties due to their inherent lattice distortion effect. The introduction of the N element reduced the hardness, and the fracture toughness decreased first and then increased. In the (TiZrHfNbTa)CN system, the maximum hardness of 25.47 GPa was observed at (TiZrHfNbTa)C_0.72N_0.28 composition. The highest fracture toughness of 3.534 MPa m^1/2 was achieved at the composition of (TiZrHfNbTa)C_0.75N_0.25. Additionally, electron localization function (ELF) and differential charge density (DCD) analyses reveal that the addition of N weakens the bonding strength between metal and nonmetal atoms. The Debye temperature of (TiZrHfNbTa)CN drops as the N content goes up, HTC_0.59N_0.41 has a Debye temperature peaking after 1500 K, higher than that of HTC.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115890"},"PeriodicalIF":2.1,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143527538","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}