Physica B-condensed Matter最新文献_第10页

Strain-tunable electronics, optics and carrier mobility of Janus Sn2OX (X=S, Se) monolayer Janus snox （X=S, Se）单层的应变可调谐电子学、光学和载流子迁移率

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-04-26 DOI: 10.1016/j.physb.2025.417305

Jieru Sun , Qian Zou , Yongxin Cui, Junhao Ma, Hong-an Lu, Yi Wu, Chonggui Zhong, Huailiang Fu, Lei Zhang, Pengxia Zhou

{"title":"Strain-tunable electronics, optics and carrier mobility of Janus Sn2OX (X=S, Se) monolayer","authors":"Jieru Sun , Qian Zou , Yongxin Cui, Junhao Ma, Hong-an Lu, Yi Wu, Chonggui Zhong, Huailiang Fu, Lei Zhang, Pengxia Zhou","doi":"10.1016/j.physb.2025.417305","DOIUrl":"10.1016/j.physb.2025.417305","url":null,"abstract":"<div><div>In this work, we have investigated the electronic, optical, and carrier mobility properties of Janus structure Sn<sub>2</sub>OX (X = S, Se) monolayer under strain by using the first principles calculations. The results suggest that the band gap decreases with the strain increases, the intrinsic indirect band structure have not been changed. γ-Sn<sub>2</sub>OX (X = S, Se) maintained a high light absorption coefficient under strain, the absorption of Sn<sub>2</sub>OSe has a blue shift phenomena relative to Sn<sub>2</sub>OS. The carrier mobility of γ-Sn<sub>2</sub>OX (X = S, Se) decreases with the strain increases mainly due to the relative flatter band structure, smaller elastic modulus and higher deformation potential constant under strain. Fortunately, under about −4 %∼4 % strains, the carrier mobility of γ-Sn<sub>2</sub>OX (X = S, Se) does not change greatly, the electron or the hole as major carrier appears in different direction. Our results will provide some theoretical guidance in the design of optoelectronic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"711 ","pages":"Article 417305"},"PeriodicalIF":2.8,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882307","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

DFT+U screening of the physical properties of XWO3 (X=Sr, Cd) perovskite oxides DFT+U筛选XWO3 （X=Sr, Cd）钙钛矿氧化物的物理性质

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-04-26 DOI: 10.1016/j.physb.2025.417304

S. Bahhar , A. Jabar , A. Tahiri , M. Louzazni , S. Benyoussef , L. Bahmad , M. Idiri , H. Bioud

{"title":"DFT+U screening of the physical properties of XWO3 (X=Sr, Cd) perovskite oxides","authors":"S. Bahhar , A. Jabar , A. Tahiri , M. Louzazni , S. Benyoussef , L. Bahmad , M. Idiri , H. Bioud","doi":"10.1016/j.physb.2025.417304","DOIUrl":"10.1016/j.physb.2025.417304","url":null,"abstract":"<div><div>We report a DFT + U study of the structural, electronic, mechanical, optical, phonon dispersion, and thermodynamic properties of newly developed XWO<sub>3</sub> (X = Sr, Cd) perovskites. The Goldschmidt tolerance factor, octahedral factor, elastic constants, and phonon dispersions reveals that both materials maintain structural, mechanical, and dynamic stability. Both materials display metallic behavior in their electronic band structures. DOS reveals that the W d and O-p states underlie the metallic character. Mechanical properties demonstrate elastic anisotropy and display ductile behavior. Optical properties are also addressed in this study by compiling energy electron loss function, refractive index, extinction coefficient, absorption coefficient, and complex dielectric tensor. Debye temperature (θ<sub>D</sub>), Grüneisen parameter (γ), specific heat at constant volume (C<sub>V</sub>), and entropy (S) have been also computed as a function of temperature (0−1000 K) and pressure (0−8 GPa) using the quasi-harmonic Debye model. Finally, XWO<sub>3</sub> possess low lattice thermal conductivity (κ<sub>L</sub> < 2.0 W m<sup>−1</sup>. K<sup>−1</sup>), which is recommended for thermoelectric systems.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"713 ","pages":"Article 417304"},"PeriodicalIF":2.8,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143922402","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Enhancing humidity sensing with NiPS3: A theoretical study on selectivity and sensitivity 利用NiPS3增强湿度传感：选择性和灵敏度的理论研究

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-04-26 DOI: 10.1016/j.physb.2025.417306

Qi zhou , Minming Jiang , Jiang Xu , Zong-Han Xie , Paul Munroe , Hong Lu

{"title":"Enhancing humidity sensing with NiPS3: A theoretical study on selectivity and sensitivity","authors":"Qi zhou , Minming Jiang , Jiang Xu , Zong-Han Xie , Paul Munroe , Hong Lu","doi":"10.1016/j.physb.2025.417306","DOIUrl":"10.1016/j.physb.2025.417306","url":null,"abstract":"<div><div>Humidity sensors are crucial for various applications, including human healthcare, agriculture, storage environments, and the Internet of Things. Historically, sensing materials have struggled with long response and recovery times and small response amplitudes. In this work, we propose and investigate a method for evaluating the relative humidity sensitivity of NiPS<sub>3</sub> using first-principles calculations. Parameters such as adsorption properties, charge transfer, density of states, and I-V relationship were considered. Our findings show that NiPS<sub>3</sub> exhibits enhanced selective sensitivity and rapid response to H<sub>2</sub>O compared to other gases, consistent with previous experimental results. NiPS<sub>3</sub> exhibited high current sensitivities of 36.34 % to H<sub>2</sub>O at a bias voltage of 0.6 V, with the relative selectivity of H<sub>2</sub>O compared with other gases ranging from 6.7 to 17.2. Moreover, theoretical studies on sensor variation with relative humidity indicated that significant physisorption behavior increases conductivity and sensing efficiency under high concentrations of H<sub>2</sub>O. Our analysis not only demonstrates the potential of NiPS<sub>3</sub> for humidity sensing applications but also offers a conceptual framework for designing nanomaterial-based humidity sensors, laying a solid theoretical foundation for the further development of efficient humidity sensors.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"711 ","pages":"Article 417306"},"PeriodicalIF":2.8,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882306","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Theoretical and experimental study of structural, electronic and optical properties of cobalt-doped zinc oxide 掺杂钴氧化锌的结构、电子和光学性质的理论和实验研究

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-04-26 DOI: 10.1016/j.physb.2025.417283

Ghulam Murtaza , Yasir Abbas , Fahim Ahmed

{"title":"Theoretical and experimental study of structural, electronic and optical properties of cobalt-doped zinc oxide","authors":"Ghulam Murtaza , Yasir Abbas , Fahim Ahmed","doi":"10.1016/j.physb.2025.417283","DOIUrl":"10.1016/j.physb.2025.417283","url":null,"abstract":"<div><div>In this work, pristine cobalt-doped zinc oxide with the compositions ZnO, Zn<sub>0.99</sub>Co<sub>0.01</sub>O, and Zn<sub>0.97</sub>Co<sub>0.03</sub>O were prepared by the sol-gel route. Prepared samples were characterised by X-ray diffraction (XRD), UV–vis (Ultra Violet Visible Spectroscopy), and FTIR (Fourier Transform Infrared Spectroscopy). XRD pattern confirmed that the all synthesised samples have hexagonal wurtzite structure of single phase, with space group p63mc and space group number 186. UV results showed the effect of Co doping on optical properties and also showed a slightly larger energy band gap by increasing Co content. FTIR spectrum analysis gave information about the different types of functional groups in the prepared sample. The transmittance peak between 400 cm<sup>−1</sup> and 590 cm<sup>−1</sup> demonstrates a typical bond between the oxygen. The SEM image showed the surface morphology of nanoparticles and confirmed the wurtzite structure. The DMS (diluted magnetic semiconductors) have wide range applications in optoelectronics. Our results depict the enhancement in structural, optical, and electrical properties of the prepared sample through cobalt doping. In the current study, we have also evaluated the optical and electronic properties of ZnO using the first principal approach. With the addition of Co, we have observed a decrease in the ZnO band gap. Moreover, variations in the optical spectra can be linked to band structure. It has been revealed that all three compositions exhibit direct band gaps at the Γ symmetry point. According to calculated optical properties, reflectivity was low while absorption coefficients and optical conductivity were high.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"712 ","pages":"Article 417283"},"PeriodicalIF":2.8,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143906712","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Temperature dependence of lattice thermal conductivity in bulk and nanostructures of lead telluride (PbTe) 碲化铅（PbTe）体和纳米结构中晶格导热系数的温度依赖性

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-04-26 DOI: 10.1016/j.physb.2025.417295

Yousif Mohammed Ali Mohammed, Hawbash H. Karim

{"title":"Temperature dependence of lattice thermal conductivity in bulk and nanostructures of lead telluride (PbTe)","authors":"Yousif Mohammed Ali Mohammed, Hawbash H. Karim","doi":"10.1016/j.physb.2025.417295","DOIUrl":"10.1016/j.physb.2025.417295","url":null,"abstract":"<div><div>This paper examines the effect of temperature on the computational lattice thermal conductivity (LTC) of lead telluride (PbTe) in bulk and nanowire (NW) configurations utilizing a modified Morelli–Callaway model. Our method provides an accurate approach for predicting LTC across a range of temperatures, including very low temperatures, that strongly agree with experimental results. The model also enables the calculation of parameters that are difficult or impossible to measure experimentally, such as impurity levels, dislocation density, and electron concentration, which are essential for designing and optimizing nanoscale devices. We further examine the influence of NW size on various material properties of PbTe. It was found that mean bond length, lattice constant, and unit cell volume increase with the increase of NW size; while melting temperature, Debye temperature, group velocity, and density exhibited an opposite trend of decrement as the NWs become smaller. Noteworthy, LTC was seen to decrease when the size of NWs was changed to 192, 277, and 436 nm. These findings provide valuable insights into the nanoscale behavior of PbTe, shedding light on the interplay between structural and thermal properties. The results show that the modified Morelli–Callaway model could be a useful simulation tool for studying and predicting the thermal behavior of PbTe at the nanoscale level. This could help with the design of thermoelectric devices and other situations where precise control of thermal conductivity is important.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"712 ","pages":"Article 417295"},"PeriodicalIF":2.8,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143906714","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

The impact of combining Pr0.63Dy0.07Sr0.3/La0.8Dy0.2MnO3 manganites at a ratio of 50:50 and 75:25 on the improvement of magnetic refrigeration technique 以50:50和75:25的比例组合Pr0.63Dy0.07Sr0.3/La0.8Dy0.2MnO3锰矿石对磁制冷技术改进的影响

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-04-25 DOI: 10.1016/j.physb.2025.417310

R. Hamdi , D. Ramotar , S.S. Hayek , A. Samara , S.A. Mansour , Y. Haik

{"title":"The impact of combining Pr0.63Dy0.07Sr0.3/La0.8Dy0.2MnO3 manganites at a ratio of 50:50 and 75:25 on the improvement of magnetic refrigeration technique","authors":"R. Hamdi , D. Ramotar , S.S. Hayek , A. Samara , S.A. Mansour , Y. Haik","doi":"10.1016/j.physb.2025.417310","DOIUrl":"10.1016/j.physb.2025.417310","url":null,"abstract":"<div><div>Structural, magnetic, and magnetocaloric properties of Pr<sub>0.63</sub>Dy<sub>0.07</sub>Sr<sub>0.3</sub>MnO<sub>3</sub> (PrDySr), La<sub>0.8</sub>Dy<sub>0.2</sub>MnO<sub>3</sub> (LaDy), and their composites (50:50 and 75:25) were meticulously examined to assess their applicability in advanced cooling technologies. Structural analysis verified the presence of nanosized crystallites exhibiting a consistent orthorhombic structure across all samples. Magnetic measurements indicated a clear ferromagnetic-to-paramagnetic phase transition close to the Curie temperature, as well as solid-state freezing behavior at the blocking temperature. Among the examined systems, the 50:50 composite displayed outstanding magnetocaloric performance, attaining an extraordinary isothermal entropy change of 207.12(1) J/kg and exhibiting significant relative cooling power in a 4 T magnetic field. These findings position the 50:50 composite as a highly promising material for energy-efficient magnetic refrigeration, offering both superior performance and practical applicability.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"711 ","pages":"Article 417310"},"PeriodicalIF":2.8,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143878789","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Thermoluminescence and photoluminescence of LiMgPO4 doped with Tb3+ phosphors fabricated by chemical co-precipitation method 化学共沉淀法制备掺杂Tb3+荧光粉的LiMgPO4的热致发光和光致发光

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-04-24 DOI: 10.1016/j.physb.2025.417303

Chanchan Khundrakpam , Ritesh Hemam , Dorendrajit Singh Shougaijam

引用次数: 0

The dynamics of phase transitions and symmetry changes with laser heating in ZnO(Co) nanoparticles 激光加热后ZnO（Co）纳米颗粒的相变动力学和对称性发生了变化

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-04-24 DOI: 10.1016/j.physb.2025.417308

B. Hadžić , I. Kuryliszyn-Kudelska , M. Ćurčić , M. Romčević , J. Ćirković , W.D. Dobrowolski , N. Romčević

引用次数: 0

Effect of cerium ion doping: Alteration in structural, dielectric and magnetic properties of manganese ferrite nanoparticles 铈离子掺杂对铁酸锰纳米颗粒结构、介电性能和磁性能的影响

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-04-24 DOI: 10.1016/j.physb.2025.417302

Bhaskar Pandey, R.C. Srivastava, Chandra Shekhar Joshi, Harendra Kumar Verma

{"title":"Effect of cerium ion doping: Alteration in structural, dielectric and magnetic properties of manganese ferrite nanoparticles","authors":"Bhaskar Pandey, R.C. Srivastava, Chandra Shekhar Joshi, Harendra Kumar Verma","doi":"10.1016/j.physb.2025.417302","DOIUrl":"10.1016/j.physb.2025.417302","url":null,"abstract":"<div><div>The present study reports the effect of Ce-substitution on the structural, chemical, magnetic and dielectric properties of manganese ferrite (MnCe<sub>x</sub>Fe<sub>2-x</sub>O<sub>4</sub>; x = 0.00–0.15, 0.025) NPs. Ferrite NPs were synthesized via citrate-assisted sol-gel auto-combustion method and annealed at 400<sup>o</sup>C. Rietveld refinement XRD patterns validated the cubic spinel phase Ce-doped MnFe<sub>2</sub>O<sub>4</sub> NPs with fd <span><math><mrow><mover><mn>3</mn><mo>‾</mo></mover></mrow></math></span> m space group. The crystallite size was found in the range of 10.01 ± 0.01 to 19.4 ± 0.3 nm. The FTIR spectrum of Ce-doped MnFe<sub>2</sub>O<sub>4</sub> NPs revealed the formation of pure spinel phase. FESEM images of cerium-doped manganese ferrite NPs reveal agglomerated spherical particles with porous surfaces. The homogeneous substitution and elemental composition were confirmed through EDX spectra and elemental mapping. The saturation magnetization of MnFe<sub>2</sub>O<sub>4</sub> decreased with Ce substitution (51.7–13.3 emu/g). For x = 0.15, MnCe<sub>x</sub>Fe<sub>2-x</sub>O<sub>4</sub> NPs exhibited minimum dielectric loss, maximum dielectric constant, and moderate AC conductivity. Relaxation time and spreading factor were also calculated by using a modified Debye's model. MnCe<sub>x</sub>Fe<sub>2-x</sub>O<sub>4</sub> NPs (x = 0.15) showed optimum magnetic and dielectric behaviour making it a potential candidate for electromagnetic shielding application and high-frequency applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"711 ","pages":"Article 417302"},"PeriodicalIF":2.8,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143878786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Rational design of photoswitches based on chiroptical dimethylcethrene at the single-molecule level 单分子水平热敏二甲基乙烯光开关的合理设计

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-04-24 DOI: 10.1016/j.physb.2025.417285

Li Han , Yifan Zhang , Mei Wang , Desheng Liu

{"title":"Rational design of photoswitches based on chiroptical dimethylcethrene at the single-molecule level","authors":"Li Han , Yifan Zhang , Mei Wang , Desheng Liu","doi":"10.1016/j.physb.2025.417285","DOIUrl":"10.1016/j.physb.2025.417285","url":null,"abstract":"<div><div>The reversible conductance switching behavior of helicene molecules is one of the attractive topics in nanoelectronics at the single-molecule scale. By combining density functional theory (DFT) with nonequilibrium Green's function (NEGF), we present a theoretical investigation into the electronic transport properties of molecular junctions composed of graphene nanoribbon (GNR) electrodes interspaced by a 13,14-dimethylcethrene molecule. Our results reveal a significant disparity in conductance between the <em>open</em> and <em>closed</em> configurations, confirming that the switching behavior originates from differences in the molecular electronic structures. Additionally, the <em>on</em>-state and <em>off</em>-state of the molecular junctions are observed to interchange in response to variations in voltage. Within the bias range of [-1.00 V, 1.00 V], the maximum <em>on</em>-<em>off</em> ratio reaches 7. We demonstrate that dimethylcethrene is a reliable photoswitch with substantial potential for application in functional nanodevices, although further optimization of its performance is required.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"712 ","pages":"Article 417285"},"PeriodicalIF":2.8,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143912151","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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