Solid State Communications最新文献

Exploring the structural, electronic, optical and thermodynamic properties of halide perovskites InXI3 (X=Ge, Sn, Pb) for optoelectronic applications

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-10-21 DOI: 10.1016/j.ssc.2025.116210

B. Belouad, A. Bouhmouche, R. Moubah

{"title":"Exploring the structural, electronic, optical and thermodynamic properties of halide perovskites InXI3 (X=Ge, Sn, Pb) for optoelectronic applications","authors":"B. Belouad, A. Bouhmouche, R. Moubah","doi":"10.1016/j.ssc.2025.116210","DOIUrl":"10.1016/j.ssc.2025.116210","url":null,"abstract":"<div><div>We report on the structural, electronic, optical and thermodynamic properties of halide perovskites InXI<sub>3</sub> (X = Pb,Ge,Sn). The structural optimization revealed that all compounds adopt a cubic symmetry, with a gradual increase in the lattice constant from Ge to Pb, consistent with the increasing ionic radii of the X-site cations. The electronic band structure calculations reveal that each material possesses a direct band gap located at the R point, with values of 0.972 eV for InGeI<sub>3</sub>, 0.807 eV for InSnI<sub>3</sub>, and 1.636 eV for InPbI<sub>3</sub>. Density of states analysis shows that the conduction band edge is primarily composed of In-5p and X-site p orbitals, whereas the valence band maximum is largely influenced by the iodine 5p states, highlighting the critical role of halogen contributions in the electronic structure. The optical analysis shows that the static refractive index n(0) decreases from 3.15 to 2.97 2.57, when passing from Ge to Pb with a high absorption coefficient in the range of 10<sup>5</sup> cm<sup>−1</sup> for all the studied perovskites. Thermodynamic analyses of heat capacity and entropy highlight how X site substitution influences lattice dynamics and thermal stability, confirming the materials resilience to temperature changes. These results properties position InXI<sub>3</sub> compounds as promising candidates for next-generation energy harvesting and optoelectronic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116210"},"PeriodicalIF":2.4,"publicationDate":"2025-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145359492","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}

引用次数: 0

Data-driven design of polymers for possible use for fluorescent applications

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-10-18 DOI: 10.1016/j.ssc.2025.116208

Muhammad Asif Iqbal , Jian Hu , Naeem-Ul-Haq Khan , Hany M. Mohamed , Safaa N. Abdou , Salah M. El-Bahy

{"title":"Data-driven design of polymers for possible use for fluorescent applications","authors":"Muhammad Asif Iqbal , Jian Hu , Naeem-Ul-Haq Khan , Hany M. Mohamed , Safaa N. Abdou , Salah M. El-Bahy","doi":"10.1016/j.ssc.2025.116208","DOIUrl":"10.1016/j.ssc.2025.116208","url":null,"abstract":"<div><div>The exploration and designing of polymers for fluorescent applications is a subject of significant interest. This study presents a novel technique for the designing of fluorescent polymers, machine learning (ML) analysis using molecular descriptors is used. Through statistical methods, the most effective molecular descriptors (features) are identified. For the prediction of photoluminescence quantum yield (PLQY), the K neighbors regressor and extra trees regressors are employed by means of these optimal descriptors. To generate a diverse set of polymers, the Breaking Retro-synthetically Interesting Chemical Substructures (BRICS) method is employed and 10,000 new polymers are generated. The selected thirty polymers are afterwards built based upon their predicted PLQY values. To acquire a comprehension about the chemicals character, the chemical similarity analysis is carried out. Further, the clustering and heatmap techniques are utilized for this purpose. This research is expected to provide valuable guidance for experimental chemists in the synthesis of efficient fluorescent polymers.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116208"},"PeriodicalIF":2.4,"publicationDate":"2025-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145359489","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}

引用次数: 0

Impact of hole-doping on the thermoelectric properties of pyrite FeS2 空穴掺杂对黄铁矿FeS2热电性能的影响

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-10-15 DOI: 10.1016/j.ssc.2025.116194

Anustup Mukherjee, Alaska Subedi

{"title":"Impact of hole-doping on the thermoelectric properties of pyrite FeS2","authors":"Anustup Mukherjee, Alaska Subedi","doi":"10.1016/j.ssc.2025.116194","DOIUrl":"10.1016/j.ssc.2025.116194","url":null,"abstract":"<div><div>We present a comprehensive first-principles analysis of the thermoelectric transport properties of hole-doped pyrite FeS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> that includes electron–phonon interactions. This work was motivated by the observed variations in the magnitude of thermopower reported in previous experimental and theoretical studies of hole-doped FeS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> systems. Our calculations reveal that hole-doped FeS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> exhibits large positive room-temperature thermopower across all doping levels, with a room-temperature thermopower of 608 <span><math><mi>μ</mi></math></span>V/K at a low hole-doping concentration of 10<sup>19</sup> cm<sup>−3</sup>. This promising thermopower finding prompted a comprehensive investigation of other key thermoelectric parameters governing the thermoelectric figure of merit <span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span>. The calculated electrical conductivity is modest and remains below 10<span><math><msup><mrow></mrow><mrow><mn>5</mn></mrow></msup></math></span> S/m at room-temperature for all doping levels, limiting the achievable power factor. Furthermore, the thermal conductivity is found to be phonon driven, with a high room-temperature lattice thermal conductivity of 40.5 W/mK. Consequently, the calculated <span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span> remains below 0.1, suggesting that hole-doped FeS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> may not a viable candidate for effective thermoelectric applications despite its promising thermopower.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116194"},"PeriodicalIF":2.4,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145334198","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}

引用次数: 0

Light-induced spin polarization of low-energy electron states in semiconductor quantum dot with moderate Rashba spin–orbit coupling 中等Rashba自旋轨道耦合半导体量子点中低能电子态的光致自旋极化

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-10-11 DOI: 10.1016/j.ssc.2025.116195

G. Dziembaj, G. Przepiórka, T. Chwiej

引用次数: 0

Band alignment determined by XPS for amorphous Zn(ON) thin films prepared by RF magnetron sputtering 用XPS测定射频磁控溅射制备的非晶Zn（ON）薄膜的能带对准

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-10-11 DOI: 10.1016/j.ssc.2025.116196

Minseok Kim , Ryota Fujimoto , Hiroshi Yanagi

{"title":"Band alignment determined by XPS for amorphous Zn(ON) thin films prepared by RF magnetron sputtering","authors":"Minseok Kim , Ryota Fujimoto , Hiroshi Yanagi","doi":"10.1016/j.ssc.2025.116196","DOIUrl":"10.1016/j.ssc.2025.116196","url":null,"abstract":"<div><div>Amorphous semiconductors are characterized by the absence of long-range ordering and thereby lattice constants. Consequently, defects at the heterojunction interface caused by lattice mismatch are not a concern. In this study, amorphous Zn(ON) thin films with nitrogen contents of 4.4 %–6.0 % are fabricated via radio frequency magnetron sputtering. As the nitrogen content increases, the bandgap decreases from 1.8 to 1.5 eV. The amorphous Zn(ON) film shows the highest electron mobility and carrier concentration of 29.1 cm<sup>2</sup> V<sup>−1</sup> s<sup>−1</sup> and 1.73 × 10<sup>20</sup> cm<sup>−3</sup>, respectively, indicating high mobility. The formation of the valence band maximum of amorphous Zn(ON) is attributed to the nitrogen 2p level being shallower than the oxygen 2p level. This results in an upshift in the valence band maximum in amorphous Zn(ON). Both the conduction band minimum and the valence band maximum of the Zn(ON) films are upshifted compared with those of ZnO. The results suggest that the electronic properties (valence band maximum) of amorphous Zn(ON) films can be tuned using N-doping, making them suitable for use in devices such as n-type a-Zn(ON)/p-Cu<sub>2</sub>O heterojunction solar cells.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116196"},"PeriodicalIF":2.4,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145334195","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}

引用次数: 0

Bandgap engineering and toxicity Mitigation in CsPb(BrxCly) mixed-halide perovskite thin films and nanoparticles via Sn2+ substitution Sn2+取代CsPb（brxly）混合卤化物钙钛矿薄膜和纳米颗粒的带隙工程和毒性缓解

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-10-10 DOI: 10.1016/j.ssc.2025.116185

Rawaa Abbas Abd Ali , Shymaa K. Hussian

{"title":"Bandgap engineering and toxicity Mitigation in CsPb(BrxCly) mixed-halide perovskite thin films and nanoparticles via Sn2+ substitution","authors":"Rawaa Abbas Abd Ali , Shymaa K. Hussian","doi":"10.1016/j.ssc.2025.116185","DOIUrl":"10.1016/j.ssc.2025.116185","url":null,"abstract":"<div><div>Today, materials with the perovskite structure ABX<sub>3</sub> have gained great attention due to their wide applications in energy storage and harvesting. In this work, CsPbBr<sub>x</sub>Clᵧ nanoparticles were synthesized for potential use in LEDs and solar cells using two different methods. Various halide ratios (Cl: Br = 30:70, 50:50, and 80:20) were dissolved in different solvent mixtures of DMF: DMSO (4:1, 3:2, and 2:3 vol ratio), followed by spin-coating on glass substrates. Among them, the 3:2 solvent ratio showed the most favorable optical and structural properties. To reduce the toxicity of the structure, 5 %, 10 %, and 20 % of SnCl<sub>2</sub> were replaced with PbCl<sub>2</sub> and PbBr<sub>2</sub>; however, due to the high sensitivity of Sn<sup>2+</sup> to oxygen and moisture, photoluminescence properties diminished after coating, which is a limitation for practical applications. To overcome this, a colloidal synthesis was also performed using the ligand-assisted reprecipitation (LARP) method with oleic acid and oleylamine as capping agents, resulting in enhanced environmental stability of the particles. CsPbBr<sub>x</sub>Clᵧ compositions with the same halide ratios and 5 % SnCl<sub>2</sub> were synthesized via LARP in DMF: DMSO (3:2). The results indicate successful reduction of toxicity while preserving the desired optical and structural characteristics. The samples were analyzed using photoluminescence (PL), UV–vis spectroscopy, FESEM, AFM, and XRD to evaluate their optical properties, surface morphology, and crystallinity.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116185"},"PeriodicalIF":2.4,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145334193","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}

引用次数: 0

Structure and electronic properties of bilayers of boron-graphdiyne 硼-石墨炔双层材料的结构与电子性能

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-10-09 DOI: 10.1016/j.ssc.2025.116189

Sahar Mahnaee, María J. López, Estefania Germán, Julio A. Alonso

{"title":"Structure and electronic properties of bilayers of boron-graphdiyne","authors":"Sahar Mahnaee, María J. López, Estefania Germán, Julio A. Alonso","doi":"10.1016/j.ssc.2025.116189","DOIUrl":"10.1016/j.ssc.2025.116189","url":null,"abstract":"<div><div>Boron-graphdiyne (BGDY) is a planar honeycomb structure in which boron (B) atoms placed at the corners of the hexagons are linked by butadiyne carbon chains. BGDY bilayers with different stacking have been investigated, and the most stable stacking corresponds to a structure in which one of the layers is a bit displaced along a B-B direction with respect to the other. The adhesion energies for the different stackings are rather close, suggesting that all these stackings can be experimentally accessible. The adhesion energy and the equilibrium distance between the two layers result from the balance between weakly attractive dispersion interactions and repulsive Pauli forces which arise when the atoms of the two layers come too close. The calculated electronic band structures reveal the bilayer BGDY is a semiconductor, and that some bands, those with substantial dispersion, split in two due to the layer-layer interaction. The calculated shear stress is anisotropic, and falls in the range of tens of MPa. The different stacking provides a promising way to tailor the size of the BGDY nanopores in applications of these materials as membranes for gas filtration and separation of gas mixtures.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116189"},"PeriodicalIF":2.4,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145334200","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}

引用次数: 0

Photocatalytic performance and antibacterial activity of dumbbell-shaped ZnO with flower-like tips synthesized via the hydrothermal method 水热法制备铃状花状ZnO的光催化性能及抗菌活性

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-10-08 DOI: 10.1016/j.ssc.2025.116191

S. Gálvez-Barbosa , Luis A. Bretado , Y. Salinas-Delgado , Luis A. González

引用次数: 0

Strain-tunable superconductivity in 2D materials 二维材料中的应变可调超导性

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-10-08 DOI: 10.1016/j.ssc.2025.116180

Farshad Azizi

{"title":"Strain-tunable superconductivity in 2D materials","authors":"Farshad Azizi","doi":"10.1016/j.ssc.2025.116180","DOIUrl":"10.1016/j.ssc.2025.116180","url":null,"abstract":"<div><div>We develop a unified theoretical framework to investigate strain-tunable superconductivity in 2D materials, extending the Bardeen–Cooper–Schrieffer (BCS) formalism with strain-dependent pairing interactions, density of states (DOS), and spin–orbit coupling (SOC). Tailored to hexagonal lattices like graphene and transition metal dichalcogenides (TMDs), our model integrates tensor strain effects, band flattening, and SOC to derive analytical expressions for the superconducting gap (<span><math><mrow><mi>Δ</mi><mrow><mo>(</mo><mi>ϵ</mi><mo>)</mo></mrow></mrow></math></span>) and critical temperature (<span><math><mrow><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub><mrow><mo>(</mo><mi>ϵ</mi><mo>)</mo></mrow></mrow></math></span>). Unlike previous models, it captures the interplay of anisotropy and lattice-specific effects, predicting a non-monotonic enhancement of superconductivity up to 5% strain, with peak <span><math><mrow><mi>Δ</mi><mo>≈</mo><mn>1</mn><mo>.</mo><mn>197</mn><mspace></mspace><mtext>meV</mtext></mrow></math></span> and <span><math><mrow><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub><mo>≈</mo><mn>3</mn><mo>.</mo><mn>16</mn><mspace></mspace><mtext>K</mtext></mrow></math></span> for MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, consistent with experimental data. Supported by DFT and self-consistent simulations, our framework guides strain-engineered quantum devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116180"},"PeriodicalIF":2.4,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145264649","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}

引用次数: 0

Energetics and pathways of proton transport in CaFeO3: A first-principles study CaFeO3中质子传输的能量学和途径：第一性原理研究

IF 2.4 4区物理与天体物理

Solid State Communications Pub Date : 2025-10-08 DOI: 10.1016/j.ssc.2025.116188

Yingjie Lv , Kangkai Yan , Nannan Han , Jiahao Yang , Yu Chen , Ying Liang , Tianxing Ma , Jiajun Linghu , Zhi-peng Li

{"title":"Energetics and pathways of proton transport in CaFeO3: A first-principles study","authors":"Yingjie Lv , Kangkai Yan , Nannan Han , Jiahao Yang , Yu Chen , Ying Liang , Tianxing Ma , Jiajun Linghu , Zhi-peng Li","doi":"10.1016/j.ssc.2025.116188","DOIUrl":"10.1016/j.ssc.2025.116188","url":null,"abstract":"<div><div>Proton-conducting solid oxide fuel cells (P-SOFC) represent one of the most promising energy conversion technologies due to their lower operating temperatures and reduced costs. However, existing electrolytes struggle to achieve high conductivity. To address this limitation, a novel hydrogen incorporation strategy leveraging the multivalent characteristics of transition metals has recently been reported. As one of the candidate perovskites with transition metal on the B site, CaFeO<sub>3</sub> shows potential for the electrolyte of P-SOFC. Herein, we systematically investigate the properties of CaFeO<sub>3</sub> by first-principles calculation and find that it possesses ferromagnetic ground state, energetic and chemical stability, as well as high-concentration hydrogen incorporation due to the charge transfer from H to Fe. The phase HCaFeO<sub>3</sub> is thermodynamically stable with semiconductor nature which can suppress electronic conductivity. Seven possible proton migration pathways involving proton transfer and rotation are subsequently identified and rigorously compared, enabling the design of a viable long-range proton migration trajectory with maximum energy barrier of 0.35 eV. This maximum barrier belongs to the proton rotation process, contradicting the conventional understanding that proton transfer is the rate-limiting step. Meanwhile, the magnitude of lattice distortion is identified as the primary factor governing proton migration energy barriers. Our findings not only demonstrate the significant potential of CaFeO<sub>3</sub> as a high-performance P-SOFC electrolyte, but also provide critical design principles for next-generation electrolyte materials for P-SOFC applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116188"},"PeriodicalIF":2.4,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145264648","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}

引用次数: 0