Solid State Communications最新文献

{"title":"Structural, elastic, and opto-electronic conduct of half Heusler Li(Ca, Mg, Zn)N alloys: Ab initio computation","authors":"Mohammed Miri ,&nbsp;Younes Ziat ,&nbsp;Hamza Belkhanchi ,&nbsp;Youssef Ait El Kadi","doi":"10.1016/j.ssc.2024.115765","DOIUrl":"10.1016/j.ssc.2024.115765","url":null,"abstract":"<div><div>In this study, we investigated the half-Heusler semiconductor Li<em>Y</em>N (<em>Y</em> = <em>Ca, Mg and Zn</em>) under pressure using DFT implemented in Wien2k to find materials more suitable for optoelectronic applications. At a pressure of 10 GPa, we observe a transition in bandgap type for LiCaN and LiMgN, from indirect to direct bandgaps for LiCaN, and from direct to indirect for LiMgN. This transition was determined by analyzing the critical points of the valence and conduction bands, as well as the associated wave vectors, via electronic band structure calculations. For LiZnN, on the other hand, the band gap remains direct at 10 GPa, confirming the stability of this compound's optical character under pressure. The gap energy values increase with increasing pressure in percentages 16.8 %, 17.9 % and 81.4 % for LiCaN, LiMgN and LiZnN, respectively. The elements studied have cubic structures with three main elastic coefficients: C₁₁, C₁₂ and C₄₄. These constants, which are key to understanding material stabilities, vary with increasing pressure. Optical properties such as the imaginary and real parts of the dielectric complex function, absorption coefficient, reflectivity and refractive index are calculated and described in detail.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115765"},"PeriodicalIF":2.1,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142747575","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":"Improved structural calculations of bulk and monolayer TaX2 (X = S, Se) using DFT-D, and comparison of their electronic and elastic properties","authors":"Masoume Mansouri ,&nbsp;Abdol-Mohammad Ghalambor Dezfuli ,&nbsp;Hamdollah Salehi","doi":"10.1016/j.ssc.2024.115762","DOIUrl":"10.1016/j.ssc.2024.115762","url":null,"abstract":"<div><div>In recent decades, transition metal dichalcogenides have emerged as promising platforms for integrating electronic and optical properties in both bulk and monolayer forms. Among these, TaX₂ (X = S, Se) materials exhibit significant characteristics such as charge density waves, strong optical responses, and superconducting behavior, making them suitable for flexible electronics, photonics, and energy storage. This study provides a detailed calculation of van der Waals forces' effects on the structural, elastic, and electronic properties of bulk and monolayer TaX₂, utilizing the DFT-D method and comparing results with LDA and GGA approximations. DFT-D calculations reveal that the lattice constants of bulk TaS₂ and TaSe₂ differ from experimental values by only 0.54 % and 0.13 %, respectively, indicating a more accurate estimation than LDA and GGA. The bulk TaX₂ band structure shows overlapping conduction and valence bands near the Fermi level, suggesting metallic properties. However, transitioning to monolayer structures eliminates this overlap and modifies the band positions, affecting the band gap and orbital characters. The DFT-D calculations yield band gaps of 0.72 eV for monolayer TaS₂ and 0.64 eV for TaSe₂. Furthermore, mechanical analysis confirms the structural stability of TaX₂ in both bulk and monolayer forms, as verified by the Born stability criterion. Elastic constant calculations, alongside the extraction of Bulk and Shear moduli using Pugh's law (G/B &lt; 0.571), indicate that both bulk and monolayer TaX₂ have flexible structures.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115762"},"PeriodicalIF":2.1,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142704186","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":"Pressure effect on acoustical overtones in cubic Indium Antimonide","authors":"Taras Palasyuk ,&nbsp;Cezariusz Jastrzebski ,&nbsp;Igor Antoniazzi ,&nbsp;Maciej R. Molas ,&nbsp;Krzysztof Zberecki ,&nbsp;Elzbieta Litwin-Staszewska ,&nbsp;Aleksander Khachapuridze ,&nbsp;Adam Babinski ,&nbsp;Izabella Grzegory ,&nbsp;Sylwester Porowski","doi":"10.1016/j.ssc.2024.115766","DOIUrl":"10.1016/j.ssc.2024.115766","url":null,"abstract":"<div><div>The influence of pressure on the light scattering properties of low-energy acoustical phonons in cubic Indium Antimonide (InSb) has been investigated by Raman spectroscopy. By implementing optical Bragg filters, the overtone scattering from transverse acoustical phonons near the X point of Brillouin zone (2TA(X)) could be measured in an explicit manner allowing for analysis of its lineshape. Accordingly, a significant line broadening was detected for this phonon mode corroborating our previous suggestion of considerable anharmonicity of the transverse lattice vibration upon compression at room temperature. Herein reported new results of density functional theory (DFT) calculations indicated similar pressure dependence for overtones of acoustical phonons near the X and the K critical points that plausibly accounted for the lack of energy discrimination between 2TA(X) and 2TA(K) modes in spectroscopic measurements under pressure.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115766"},"PeriodicalIF":2.1,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142747577","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":"Carrier localization in defected areas of (Cd, Mn)Te quantum well investigated via Optically Detected Magnetic Resonance employed in the microscale","authors":"A. Dydniański ,&nbsp;A. Łopion ,&nbsp;M. Raczyński ,&nbsp;T. Kazimierczuk ,&nbsp;K.E. Połczyńska ,&nbsp;W. Pacuski ,&nbsp;P. Kossacki","doi":"10.1016/j.ssc.2024.115755","DOIUrl":"10.1016/j.ssc.2024.115755","url":null,"abstract":"<div><div>In this work, we study the impact of carrier localization on three quantities sensitive to carrier gas density at the micrometer scale: charged exciton (X<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>) oscillator strength, local free carrier conductivity, and the Knight shift. The last two are observed in a micrometer-scale, spatially resolved optically detected magnetic resonance experiment (ODMR). On the surface of MBE-grown (Cd,Mn)Te quantum well we identify defected areas in the vicinity of dislocations. We find that these areas show a much lower conductivity signal than the pristine part of the sample, while Knight shift values remain approximately unchanged. We attribute this behavior to carrier localization in the defected regions.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115755"},"PeriodicalIF":2.1,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142704929","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":"Spin-lattice relaxation of (Cd,Mn)Te co-doped with Co ions","authors":"A. Łopion ,&nbsp;K. Oreszczuk ,&nbsp;A. Bogucki ,&nbsp;K.E. Połczyńska ,&nbsp;W. Pacuski ,&nbsp;T. Kazimierczuk ,&nbsp;A. Golnik ,&nbsp;P. Kossacki","doi":"10.1016/j.ssc.2024.115753","DOIUrl":"10.1016/j.ssc.2024.115753","url":null,"abstract":"<div><div>We study the influence of the addition of the Co ions on the spin-lattice relaxation rate in the (Cd,Mn)Te system. The magnetization relaxation is measured by time-resolved spectroscopy of single (Cd,Mn,Co)Te/(Cd,Mg)Te quantum wells in a magnetic field. We find that even a relatively small cobalt admixture significantly shortens the Mn relaxation time.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115753"},"PeriodicalIF":2.1,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142704185","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tailoring structural, morphological, and magnetic properties of Sr0.54Ca0.46Fe6.5-xNixAl5.5O19 hexaferrites via Ni substitution","authors":"S. Elkhouad ,&nbsp;Z. Yamkane ,&nbsp;M. Sadik ,&nbsp;R. Moubah ,&nbsp;M. Moutataouia ,&nbsp;H. Lassri ,&nbsp;L. Bessais ,&nbsp;J. Horcheni ,&nbsp;H. Jaballah ,&nbsp;M. Abdellaoui","doi":"10.1016/j.ssc.2024.115760","DOIUrl":"10.1016/j.ssc.2024.115760","url":null,"abstract":"<div><div>Sr_0.54Ca_0,46Fe_6.5-xNi_xAl_5.5O₁₉ (0 ≤ x ≤ 0.3) hexaferrite powders were prepared by the sol-gel auto combustion method and characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDX). Magnetic measurements were performed with physical properties measurement system (PPMS). The lattice parameters, volume, and lattice strain were calculated. XRD analyses revealed a reduction in crystallite size with increasing Ni content. Interestingly, the magnetic analysis indicated that nickel, with its low magnetic moment, significantly enhanced the magnetization of Sr_0.54Ca_0.46Fe_6.5-xNi_xAl_5.5O₁₉ (0.0 ≤ x ≤ 0.3) and reduced the coercive field. Furthermore, the Law of Approach to Saturation (LAS) theory was employed to extract the first anisotropy constant, the anisotropy field, and several essential magnetic parameters, providing valuable insights into the magnetic behavior of samples.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115760"},"PeriodicalIF":2.1,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661619","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":"Temperature-driven evolution of hematite (α-Fe2O3) nanoparticles: A study on structural, morphological and magnetic properties","authors":"Rohit Duglet,&nbsp;Deepika Sharma,&nbsp;Vijay Singh,&nbsp;Dheeraj Sharma,&nbsp;M. Singh","doi":"10.1016/j.ssc.2024.115761","DOIUrl":"10.1016/j.ssc.2024.115761","url":null,"abstract":"<div><div>This report explores the impact of annealing temperature on the structural and magnetic properties of hematite (α-Fe₂O₃) nanoparticles synthesized via the sol-gel auto-combustion method. The samples were annealed at 500 °C, 700 °C, and 900 °C, and characterized using XRD, FE-SEM, FT-IR, and VSM techniques. XRD analysis revealed an increase in crystallite size from 28.35 nm to 47.65 nm with temperature, accompanied by changes in lattice parameters, cell volume, and a reduction in dislocation density. Grain size distribution, observed via FE-SEM, showed a growth trend corresponding to the annealing temperatures, with sizes ranging from 114.8 nm to 167.8 nm. Energy dispersive X-ray spectroscopy (EDAX) verifies the elemental composition. FT-IR analysis revealed characteristic Fe-O vibrational bands between 430 and 525 cm⁻¹, corresponding to Fe-O deformation in octahedral and tetrahedral sites. Subtle shifts in these bands with increasing temperature reflect structural changes in the nanoparticles. Magnetic characterization exhibited a decrease in saturation magnetization (M_S) from 2.96 emu/g at 500 °C to 0.74 emu/g at 900 °C, while coercivity (H_C) increased from 643.2 Oe to 1161.1 Oe, reflecting the influence of temperature on the magnetic domain structure. The observed relationship between the structural evolution and magnetic behavior underscores the potential of annealing to optimize α-Fe₂O₃ nanoparticles for use in magnetic storage, environmental remediation and multifunctional biomedical applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115761"},"PeriodicalIF":2.1,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142704182","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":"Tuning band gap and improving optoelectronic properties of lead-free halide perovskites FrMI3 (M = Ge, Sn) under hydrostatic pressure","authors":"Md. Rabbi Talukder ,&nbsp;Wahidur Rahman Sajal ,&nbsp;Md. Safin Alam ,&nbsp;Fatema-Tuz -Zahra ,&nbsp;Jahirul Islam","doi":"10.1016/j.ssc.2024.115759","DOIUrl":"10.1016/j.ssc.2024.115759","url":null,"abstract":"<div><div>In the field of optoelectronic applications, inorganic cubic halide perovskites have turned into a leading choice for commercialization. The physical properties of cubic FrMI₃ (M = Ge, Sn) halide perovskites under pressure are explored at multiple pressures up to 10 GPa using ab initio Density-Functional Theory due to their significant importance. The structural accuracy, reflected in lattice parameters and unit cell volume, closely corresponds to previously reported data. FrGeI₃ and FrSnI₃ exhibited direct electronic band gaps of 0.65 eV and 0.46 eV with GGA-PBE functional, respectively, indicating their semiconducting nature at 0 GPa. The enhanced band gaps obtained employing the HSE06 potential are 1.61 eV and 1.28 eV for the corresponding perovskites. FrGeI₃ and FrSnI₃ shift from semiconducting to metallic states under pressures of 4.5 GPa and 3 GPa, respectively, thereby enhancing the conductivity. Pressure also improves optical functions, indicating both perovskites may be employed in high-efficiency optoelectronic devices that operate within the visible and ultra-violet (UV) range. At 10 GPa pressure, both FrGeI₃ and FrSnI₃ demonstrate the sharpest absorption spikes in the UV region, approximately at 2.61 × 10⁵ cm⁻¹ and 2.42 × 10⁵ cm⁻¹, respectively, resulting in sharp peaks in optical conductivity of approximately 5.98 1/fs for FrGeI₃ and 5.49 1/fs for FrSnI₃. FrGeI₃ consistently outperforms FrSnI₃, offering superior electronic and optical characteristics. Additionally, pressure modifies the mechanical features of entitled perovskites while conserving stability. The anisotropic and ductile properties become more pronounced under pressure. The outcomes of this study are expected to propel the advancement of lead-free optoelectronic devices, driving innovation in sustainable energy solutions.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115759"},"PeriodicalIF":2.1,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661618","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":"The theoretical investigation of the electronic and optical properties of Fe-doped anatase TiO2","authors":"Fatemeh Badieian Baghsiyahi,&nbsp;Mahbubeh Yeganeh","doi":"10.1016/j.ssc.2024.115758","DOIUrl":"10.1016/j.ssc.2024.115758","url":null,"abstract":"<div><div>In this work, electronic structure and optical properties of Fe-doped TiO₂ at Fe/Ti ratios of 0, 5, 8.3, and 10 % were investigated based on density functional theory. The appearance of the asymmetrical patterns in the spin-polarized density of states of the doped samples reveals the occurrence of magnetism due to doping. The presence of impurity levels in the spin-up channel by hybridization of the O 2p, Fe 3d, and Ti 3d results in the reduction of the band gap in Fe-doped samples. The optical properties in spin-up channels showed significant changes at low energy regions (&lt;2.5 eV), and optical absorption is found to increase by Fe doping.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115758"},"PeriodicalIF":2.1,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661703","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":"Chemical and structural features of spin-coated magnesium oxide (MgO) and its impact on the barrier parameters and current conduction process of Au/undoped-InP Schottky contact as an interfacial layer","authors":"S. Sai Krupa ,&nbsp;D. Surya Reddy ,&nbsp;V. Rajagopal Reddy ,&nbsp;Chel-Jong Choi","doi":"10.1016/j.ssc.2024.115757","DOIUrl":"10.1016/j.ssc.2024.115757","url":null,"abstract":"<div><div>This work examines the structural and chemical characteristics of spin-coated magnesium oxide (MgO) on undoped InP (un-InP) and its effects on the barrier parameters and current transport phenomena in the Au/un-InP Schottky contact (SC). Using XRD and XPS, the structural and chemical features of MgO are assessed, confirming that the MgO was deposited on un-InP. The current-voltage (log(I)-V) features were measured for the SC and Au/MgO/un-InP metal/insulator/semiconductor (MIS)-type Schottky contact. The MIS contact revealed an excellent rectification behavior as compared to the SC. The calculated barrier height (Φ_b) was higher for the MIS contact (0.61 eV) than the SC (0.52 eV), which implies that the MgO interlayer influences the Φ_b of the SC. The Φ_b was also estimated using the Cheung's, Mikhelashvili and Norde procedures, the values are similar, indicating their stability and reliability. The acquired interface state density (N_SS) of the MIS contact was less than the SC, proving that the MgO interlayer reduced the N_SS. The ohmic behavior was observed in the lower bias region for the SC and MIS contacts, while the trap-free space-charge-limited current (SCLC) was noted in the moderate and upper bias regions of the MIS contact under forward bias. Poole-Frenkel emission (PFE) governs at a lower bias, while Schottky emission (SE) dominates at the upper bias of SC and MIS contacts under reverse bias. These findings demonstrate the potential application of MgO interlayer in advancing electronic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115757"},"PeriodicalIF":2.1,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661704","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}