Solid State Communications最新文献

{"title":"Calculation of Debye temperature and Grüneisen parameter at low temperatures","authors":"Mahach N. Magomedov","doi":"10.1016/j.ssc.2025.115833","DOIUrl":"10.1016/j.ssc.2025.115833","url":null,"abstract":"<div><div>It is known that for many substances, the experimentally determined Debye temperature (Θ) changes with temperature (<em>T</em>). It is shown that in the presence of a temperature dependence Θ(<em>T</em>), the expression for isochoric heat capacity should include terms with the first and second derivatives of the Θ(<em>T</em>) function in temperature. Therefore, for the feasibility of the third law of thermodynamics, the Θ(<em>T</em>) function for an <em>n</em>-dimensional crystal at low temperatures must change according to the dependence: Θ(<em>T</em>)_<em>low</em> = Θ₀[1 – χ_<em>n</em>(<em>T</em>/Θ₀)^<em>n</em>+1]. It is shown that the Θ₀ value differs from the Θ_0<em>s</em> value, which is determined from the experimental heat capacity values, without taking into account the dependence of Θ(<em>T</em>)_<em>low</em>. An expression for the temperature dependence of the Grüneisen parameter (γ) was also obtained. It is shown that at χ_<em>n</em> &gt; 0, the Θ(<em>T</em>)_<em>low</em> function decreases, and the γ(<em>T</em>)_<em>low</em> function increases with increasing temperature from the values Θ₀ &gt; Θ_0<em>s</em> and γ₀ &gt; γ_0<em>s</em>, respectively. At average temperatures at χ_<em>n</em> &gt; 0, the Θ(<em>T</em>) function has a minimum, and the γ(<em>T</em>) function has a maximum. When χ_<em>n</em> &lt; 0, the picture changes to the opposite: the Θ(<em>T</em>) function increases from Θ₀ &lt; Θ_0<em>s</em> to a maximum, and the γ(<em>T</em>) function decreases from γ₀ &lt; γ_0<em>s</em> to a minimum. In any case, the change in the functions Θ(<em>T</em>)_<em>low</em> and γ(<em>T</em>)_<em>low</em> should be proportional to the dependence (<em>T</em>/Θ₀)^<em>n</em>+1.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115833"},"PeriodicalIF":2.1,"publicationDate":"2025-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143093356","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":"Stability, mechanical, optoelectronic and thermoelectric behaviors of inorganic metal halide double perovskites (Cs2, K2, Rb2)SnCl6: Promising green energy alternatives","authors":"M.A. Ghebouli ,&nbsp;K. Bouferrache ,&nbsp;Faisal Katib Alanazi ,&nbsp;B. Ghebouli ,&nbsp;M. Fatmi","doi":"10.1016/j.ssc.2025.115831","DOIUrl":"10.1016/j.ssc.2025.115831","url":null,"abstract":"<div><div>Density functional theory calculations were performed on the stability, mechanical, optoelectronic and thermoelectric characteristics for halide double perovskites <em>(Cs</em>_<em>2</em><em>, K</em>_<em>2</em><em>, Rb</em>_<em>2</em><em>)SnCl</em>_<em>6</em>. This study focuses on the effects of temperature and chemical potential on electrons transport in these materials. Key transport results include maximum Seebeck coefficient of 1500 μVK⁻¹ at 300 K, maximum power factor of 2.5 10¹¹ Ws⁻¹K⁻² at 300 K and maximum electrical conductivity (σ/τ)x10¹⁹ Wm⁻¹K⁻¹s⁻¹ of 11, 6 and 9 at 300 K for <em>(Rb</em>_<em>2</em><em>, Cs</em>_<em>2</em><em>, K</em>_<em>2</em><em>)SnCl</em>_<em>6</em>. High Seebeck coefficient and high electrical conductivity prove the existence of covalent bonding between Cl-3p site and (Cs-6p, K-4S, Rb-5s) states with weak van der Waals type interactions, which is also confirmed by adsorption analysis. The charge transfer is taking place via Cl-3p and (Cs-6p, K-4S, Rb-5s) states between upper valence band and lower conduction band. The estimated power factor offers useful guidelines for tuning and improving the thermoelectric performance. The density of states predicts the n-type conductivity in all compounds which was confirmed from positive value of Seebeck coefficient.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115831"},"PeriodicalIF":2.1,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129157","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":"First-principles investigation on the mechanical, dynamical and thermodynamic properties of some B12-based compounds under hydrostatic pressure","authors":"Merve Ozcan ,&nbsp;Suleyman Cabuk","doi":"10.1016/j.ssc.2025.115826","DOIUrl":"10.1016/j.ssc.2025.115826","url":null,"abstract":"<div><div>The mechanical, dynamical, and thermodynamic properties of some B₁₂-based compounds with a rhombohedral structure were studied by the first-principles method from P = 0–350 GPa. The elastic moduli, Poisson's ratio, crystal anisotropy, Vickers hardness, fracture toughness, and Debye temperature of all compounds were calculated using elastic constants. We found that the calculated Debye temperatures were above 1075 K for all compounds, indicating that the examined materials were quite hard. Although all compounds exhibited a brittle structure depending on the B_H/G_H ratio at ambient pressure, they exhibited ductile structures with increasing pressure. Although all compounds exhibited a brittle structure depending on the B_H/G_H ratio at ambient pressure. Soft modes were not observed in the phonon distribution curves calculated at ambient pressure, and all compounds were dynamically stable. The entropy, heat capacity, free energy, and internal energy functions representing the thermodynamic properties of the compounds depending on the temperature were computed. Predictions are made for many physical quantities of some B₁₂-based compounds for which no experimental data are available.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115826"},"PeriodicalIF":2.1,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128651","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":"Design of a novel eco-friendly bismuth-based solar cell by first-principles calculation and device simulation","authors":"Xiaoyu Yu,&nbsp;Qiaoxia Gao","doi":"10.1016/j.ssc.2025.115832","DOIUrl":"10.1016/j.ssc.2025.115832","url":null,"abstract":"<div><div>The development of high-efficiency and environmentally light-absorbing materials is a big challenge in the field of photovoltaics. Post-transition-metal-based materials exhibit excellent optoelectronic properties. Motivated by this, we investigated the optoelectronic properties of a series of bismuth-based materials Na₃BiX₄ (X = O, S and Se) based on the density functional theory and employed the SCAPS-1D to assess their potential in the application of photovoltaic devices. The electronic structures are calculated by the hybrid functional method, and the sulfide Na₃BiS₄ is predicted to possess an optimal direct bandgap of 1.699 eV. The effective masses are estimated to be 0.671 <em>m</em>₀ for electrons and 0.697 <em>m</em>₀ for holes, respectively. The exciton binding energy further confirms the exceptional carrier mobility of the sulfide Na₃BiS₄. The absorption coefficients reveal the desired light-harvesting capabilities within the visible range, which can result in a power conversion efficiency of over 24 % for the Na₃BiS₄ thin film with a typical thickness of 0.5 μm. We further analyzed the influence of various charge transport materials on the photovoltaic performance of Na₃BiS₄-based solar cells. Given the large electron affinity, optimizing the interface characteristics and the open-circuit voltage is predicted to be a feasible approach to improve the photovoltaic performance.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115832"},"PeriodicalIF":2.1,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129166","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":"Investigation of thermal transformation hysteresis of NiTiHf shape memory alloys via machine learning","authors":"Yuxuan Chen ,&nbsp;Ruoyuan Li ,&nbsp;Xuan Sun ,&nbsp;Xiangyang Gao ,&nbsp;Junzhi Teng ,&nbsp;Yuefeng Tian ,&nbsp;Fanze Meng ,&nbsp;Jiaxin Shi ,&nbsp;Shuqian Wang ,&nbsp;Lecong Geng ,&nbsp;Junsong Zhang","doi":"10.1016/j.ssc.2025.115830","DOIUrl":"10.1016/j.ssc.2025.115830","url":null,"abstract":"<div><div>NiTiHf high-temperature shape memory alloys have been promising due to their affordability and outstanding functional properties, such as superelasticity and shape memory effects. These properties stem from a reversible martensitic transformation during thermal or deformation cycling. However, the underlying influencing factors of the transformation hysteresis remain poorly understood in NiTiHf alloys. In this study, we compile a dataset from existing literature and develop 5 machine learning (ML) models to predict the thermal hysteresis of NiTiHf alloys. For these models, 24 features are selected using a physically informed method. Our results show that the gradient boosting decision tree (GBDT) model exhibits the highest R² value and the smallest standard error of measurement, as compared to the other 4 models. The GBDT model predicts that the largest hysteresis appears at 164 °C for Ni₅₁Ti₁₈Hf₃₁ (at. %) and the lowest at 26 °C for the Ni₄₈Ti₃₁Hf₂₁ (at. %). Moreover, the SHapley Additive exPlanations (SHAP) method is utilized to clarify the decision-making process of the model. The three primary factors that control hysteresis in NiTiHf alloys are screened, including the entropy of mixing, lattice parameter, and electronegativity. These findings provide new insight into predicting and tuning hysteresis using fundamental physical parameters.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115830"},"PeriodicalIF":2.1,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128652","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":"Study of gold and bismuth electrical contacts to a MoS2 monolayer","authors":"Agata Zielińska ,&nbsp;Joanna Prażmowska-Czajka ,&nbsp;Mateusz Dyksik ,&nbsp;Jonathan Eroms ,&nbsp;Dieter Weiss ,&nbsp;Regina Paszkiewicz ,&nbsp;Mariusz Ciorga","doi":"10.1016/j.ssc.2024.115824","DOIUrl":"10.1016/j.ssc.2024.115824","url":null,"abstract":"<div><div>Semiconducting transition metal dichalcogenides (TMDCs) present new possibilities for designing novel electronic devices. An efficient contacting scheme is required to take advantage of exceptional opto-electronic properties of TMDCs in future electronic devices. This is however challenging for TMDCs, mostly due to the typically high Schottky barrier formed between a metal and a semiconductor. Here we investigate different approaches for contacting MoS₂, utilizing both metallic gold and semimetallic bismuth as contact materials. The collected I–V characteristics of Bi-contacted devices are compared with the performance of traditional gold contacts. The method of AFM ironing, which we used to enhance the parameters of gold contacts, is also described. Additionally, we show preliminary results regarding an optical response for both types of samples.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115824"},"PeriodicalIF":2.1,"publicationDate":"2025-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128649","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":"Comparative analysis of band gap using different approximations, structural, mechanical and optical behaviour analysis of lead free double halide perovskites Cs2AgBiBr6 using DFT approach","authors":"M. Zafar ,&nbsp;M. Muddassir ,&nbsp;Arslan Ali ,&nbsp;M. Shakil ,&nbsp;Islam H. El Azab","doi":"10.1016/j.ssc.2024.115825","DOIUrl":"10.1016/j.ssc.2024.115825","url":null,"abstract":"<div><div>Lead-free double perovskite have drawn considerable attention of researchers for optoelectronic and photovoltaic applications due to their better stability and non-toxicity. In this study, <span><math><mrow><msub><mrow><mi>C</mi><mi>s</mi></mrow><mn>2</mn></msub><msub><mrow><mi>A</mi><mi>g</mi><mi>B</mi><mi>i</mi><mi>B</mi><mi>r</mi></mrow><mn>6</mn></msub></mrow></math></span> double perovskite has been investigated using density functional theory (DFT) approach. Although the physical parameters of this material have been analyzed by many researchers previously but their results particularly band gap showing diverse nature. Therefore, primary purpose of this work is to calculate and compare physical parameters through different approximations along with relevant exchange correlational functional. Structural and electronic parameters are determined by employing different approximations after finding the stable geometry. The calculated lattice parameters, formation energy, energy band gap and density of states are compared with literature and calculated parameters using different approximations. The calculated band gap for <span><math><mrow><msub><mrow><mi>C</mi><mi>s</mi></mrow><mn>2</mn></msub><msub><mrow><mi>A</mi><mi>g</mi><mi>B</mi><mi>i</mi><mi>B</mi><mi>r</mi></mrow><mn>6</mn></msub></mrow></math></span> through GGA-PBE (without SOC), HSE03 and TB-mBJ are 1.998 eV, 1.992 eV and 2.227 eV respectively, which are very close to the experimental results. For further understanding about the mechanical and optical behaviour of the considered compound, optical and mechanical parameters such as dielectric function, absorption, conductivity, reflection, refractive index, shear modulus, Poisson's ratio, bulk and young's modulus respectively etc is studied. This study will provide an insight for the investigation find suitable physical parameters including structural, electronic, optical and mechanical properties using an appropriate approximation method for optoelectronic application.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115825"},"PeriodicalIF":2.1,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129037","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":"Band gap engineering and magnetic behavior in Cd doped BaTiO3 with and without Ba-vacancy based on first-principles","authors":"Weibo Hu ,&nbsp;Yueqin Wang ,&nbsp;Ren Chen ,&nbsp;Huan Cao ,&nbsp;Yin Liu","doi":"10.1016/j.ssc.2025.115827","DOIUrl":"10.1016/j.ssc.2025.115827","url":null,"abstract":"<div><div>The effects of different Cd doping concentrations on the electronic structures and magnetic properties of BaTiO₃ with and without Ba vacancy (<em>V</em>_<em>Ba</em>) have been studied by using the spin-polarized first-principles calculations. The calculated results show that cubic BaTiO₃, Ba_0.875Cd_0.125TiO₃ and Ba_0.75Cd_0.25TiO₃ without <em>V</em>_<em>Ba</em> are 1.743, 1.781, and 1.818 eV, respectively, demonstrating that the band gaps gradually increase with the increase of the Cd doping concentration. This anti-doping behavior is desired for band gap modulation and resistance switching. The Ba_1-<em>x</em>Cd_<em>x</em>TiO₃ (<em>x</em> = 0, 0.125, 0.25) with <em>V</em>_<em>Ba</em> generate novel acquired ferromagnetism due to the transition of structural phase and contraction of lattice. The total magnetic moments of Ba_1-<em>x</em>Cd_<em>x</em>TiO₃ (<em>x</em> = 0, 0.125, 0.25) with <em>V</em>_<em>Ba</em> are 2.05 μ_B, 1.99 μ_B, and 1.96 μ_B, respectively, which decreases with the increasing of Cd doping concentration. The decrease in total magnetic moment (magnetic moment quenching) originates from the small changes in magnetic moments of O and Ti atoms, which attributes to the weakened <em>p</em>-<em>d</em> hybridization between O and Ti atoms. The Ba_1-<em>x</em>Cd_<em>x</em>TiO₃ material can be used in the fields such as magnetic storage materials and spintronics, which is of great significance for the development of new electronic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115827"},"PeriodicalIF":2.1,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128648","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":"Revisiting melting curve of indium metal at high pressure","authors":"Nguyen Trong Tam ,&nbsp;Le Thu Lam ,&nbsp;Nguyen Thi Hong ,&nbsp;Ho Khac Hieu","doi":"10.1016/j.ssc.2024.115822","DOIUrl":"10.1016/j.ssc.2024.115822","url":null,"abstract":"<div><div>The pressure effects on the melting curve of indium are revisited based on the Force-Heat Equivalence Energy Density Principle approach up to 15 GPa. Our findings indicate a strong dependence of the melting temperature of indium metal on pressure. Our melting curve is in good agreement with recent two-phase picosecond acoustics measurements in combination with resistively heated diamond anvil cells up to pressure 15 GPa. In particular, we derive the initial melting slope of indium as <span><math><mrow><mi>d</mi><msub><mrow><mi>T</mi></mrow><mrow><mi>m</mi></mrow></msub><mo>/</mo><mi>d</mi><mi>P</mi><mo>≈</mo><mn>51</mn><mo>.</mo><mn>31</mn></mrow></math></span> K/GPa. And our melting curve of indium can be well-fitted by the Simon–Glatzel relation as <span><math><mrow><msub><mrow><mi>T</mi></mrow><mrow><mi>m</mi></mrow></msub><mo>=</mo><mn>429</mn><mo>.</mo><mn>7485</mn><msup><mrow><mfenced><mrow><mi>P</mi><mo>/</mo><mn>4</mn><mo>.</mo><mn>4005</mn><mo>+</mo><mn>1</mn></mrow></mfenced></mrow><mrow><mn>1</mn><mo>/</mo><mn>1</mn><mo>.</mo><mn>8653</mn></mrow></msup></mrow></math></span>.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115822"},"PeriodicalIF":2.1,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129005","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":"Electromagnetic wave absorption composites C/Fe/CoFe by one-step method","authors":"Linyue Wu,&nbsp;Ye Jin,&nbsp;Fancheng Meng,&nbsp;Liangliang Cao,&nbsp;Chunyan Zhang","doi":"10.1016/j.ssc.2024.115815","DOIUrl":"10.1016/j.ssc.2024.115815","url":null,"abstract":"<div><div>Many efforts have been made to create electromagnetic absorption materials to reduce electromagnetic pollution as the number of electronic items increases. In this paper, C/Fe/CoFe composites are synthesized by a one-step synthesis process. The electromagnetic absorption in different frequency bands by modulating the microstructure and the electromagnetic parameters is realized via altering the raw material ratios. With a maximum effective absorption bandwidth of 6.72 GHz (7.52–14.24 GHz) at a thickness of 2.42 mm and a minimum RL of −52.51 dB at a thickness of 2.92 mm at 7.60 GHz, C-5 exhibits exceptional impedance-matching properties. C/Fe/CoFe composites provide an idea for the development of electromagnetic wave absorption.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115815"},"PeriodicalIF":2.1,"publicationDate":"2024-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129038","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}