Physica B-condensed Matter最新文献

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The dynamics of phase transitions and symmetry changes with laser heating in ZnO(Co) nanoparticles
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
{"title":"The dynamics of phase transitions and symmetry changes with laser heating in ZnO(Co) nanoparticles","authors":"B. Hadžić ,&nbsp;I. Kuryliszyn-Kudelska ,&nbsp;M. Ćurčić ,&nbsp;M. Romčević ,&nbsp;J. Ćirković ,&nbsp;W.D. Dobrowolski ,&nbsp;N. Romčević","doi":"10.1016/j.physb.2025.417308","DOIUrl":"10.1016/j.physb.2025.417308","url":null,"abstract":"<div><div>In this study, we investigated the effects of laser-induced heating on ZnO samples with varying CoO dopant concentrations, prepared using the traditional calcination method at 600 °C. The relationship between peak intensity, phase, and symmetry changes during laser heating and its relation to dopant concentration was explored. Our results revealed phase transitions during the additional heating process, highlighting that such transitions can occur even when symmetry remains unchanged. The key dopant concentrations at which phase transitions are most evident were found to be 30 % CoO and 70 % CoO. This study provides insights into the complex behavior of CoO doped ZnO under laser-induced heating and contributes to understanding phase transition mechanisms in these materials.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"711 ","pages":"Article 417308"},"PeriodicalIF":2.8,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143877008","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
Frequency and voltage dependent electrical and dielectric properties of Al/p-Si semiconductor structures with GO interlayer
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-04-23 DOI: 10.1016/j.physb.2025.417301
Niyazi Berk , Abdurrahman Turan , Şükrü Karataş
{"title":"Frequency and voltage dependent electrical and dielectric properties of Al/p-Si semiconductor structures with GO interlayer","authors":"Niyazi Berk ,&nbsp;Abdurrahman Turan ,&nbsp;Şükrü Karataş","doi":"10.1016/j.physb.2025.417301","DOIUrl":"10.1016/j.physb.2025.417301","url":null,"abstract":"<div><div>In this study, the electrical and dielectric properties of the Al/<em>p</em>-type Si semiconductor devices with graphene oxide interlayer at high frequencies (<em>f</em> ≥ 1 MHz) were investigated in detail using capacitance-voltage and conductance-voltage measurements. All measurements were taken at room temperature between 1 MHz and 5 MHz with 1 MHz intervals. There was a decrease in capacitance and conductivity values due to the increase in frequency and voltage. The decrease of capacitance and conductance curves with increasing frequency and voltage is due to the existence of interface states. Also, the interface state densities and series resistance values were obtained from capacitance-voltage and conductance-voltage measurements. The interface state densities and series resistance values at 1 MHz and 5 MHz were obtained as 5.07 × 10<sup>14</sup>-9.11 × 10<sup>13</sup> cm<sup>−2</sup> eV<sup>−1</sup> and 540 Ω–283 Ω, respectively. Furthermore, dielectric characteristics as known dielectric constant, dielectric loss, dielectric loss tangent, ac/dc electrical conductivity, and electrical modulus were obtained from capacitance-voltage and conductance-voltage measurements. It was seen that while dielectric constant, dielectric loss, dielectric loss tangent, ac/dc electrical conductivity values decreased with increasing frequency, electrical modulus values increased with increasing frequency. Thus, the experimental results show that the electrical and dielectric properties of graphene oxide interlayered Al/<em>p</em>-Si semiconductor devices change depending on frequency and voltage even at high frequencies.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"711 ","pages":"Article 417301"},"PeriodicalIF":2.8,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874061","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
Revisiting point defects in cubic boron arsenide from first-principles calculations
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-04-22 DOI: 10.1016/j.physb.2025.417293
Jingyi Wang , Qi Li , Zhineng Zhang , Puqin Zhao , Juqing Liu , Yingchun Cheng
{"title":"Revisiting point defects in cubic boron arsenide from first-principles calculations","authors":"Jingyi Wang ,&nbsp;Qi Li ,&nbsp;Zhineng Zhang ,&nbsp;Puqin Zhao ,&nbsp;Juqing Liu ,&nbsp;Yingchun Cheng","doi":"10.1016/j.physb.2025.417293","DOIUrl":"10.1016/j.physb.2025.417293","url":null,"abstract":"<div><div>Cubic boron arsenide (<em>c</em>-BAs), known for its high carrier mobilities and exceptional thermal conductivity at room temperature, was successfully synthesized via chemical vapor transport. Using first-principles calculations, we revisit the electronic and thermodynamic properties of point defects in <em>c</em>-BAs. Acceptor defects such as V<sub>B</sub>, B<sub>As</sub>, and Si<sub>As</sub>, as well as donor defects like As<sub>B</sub> and Si<sub>B</sub> are expected to dominate under both arsenic-rich and boron-rich conditions. Furthermore, acceptor defects exhibit lower formation energies than donor defects, indicating that <em>c</em>-BAs behaves as a <em>p</em>-type semiconductor, consistent with experimental observations. The V<sub>B</sub> defect is predicted to be dynamically stable due to its high migration barrier. Additionally, the density of states of As<sub>B</sub> reveals the presence of in-gap defect states, which could lead to the formation of multiple recombination centers. This work provides valuable insights into the defect physics of <em>c</em>-BAs and will support the development of device applications based on this material.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"711 ","pages":"Article 417293"},"PeriodicalIF":2.8,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143868477","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
Molecular dynamics simulation of mechanical properties of hafnium nanowires: the effects of size, temperature and strain rate
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-04-22 DOI: 10.1016/j.physb.2025.417290
Saeed Taheri
{"title":"Molecular dynamics simulation of mechanical properties of hafnium nanowires: the effects of size, temperature and strain rate","authors":"Saeed Taheri","doi":"10.1016/j.physb.2025.417290","DOIUrl":"10.1016/j.physb.2025.417290","url":null,"abstract":"<div><div>Molecular dynamics simulations on single crystalline hafnium nanowires are carried out to investigate their mechanical behavior under uniaxial tension. This study is done with the use of Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) in which a modified embedded atomic method is employed for calculation of all interatomic forces. The effects of size, temperature, and strain rate on the elastic and failure behavior of nanowires are studied. Several cases within various diameters and lengths (10-100 Å) are subjected to uniaxial tensile with various rates (0.0001–0.01 <span><math><mrow><msup><mrow><mi>p</mi><mi>s</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>) of deformation. In order to investigate the effects of temperature on the mechanical behavior of nanowires, simulations are performed at four values (1K, 300K, 500K, and 700 K) of temperature. The results reveal that in higher values of aspect ratio, nanowires become stiffer, but their ductility declines. Decrease in their temperature also leads to the same consequences. Furthermore, faster deformations are found to be responded by nanowires showing with growth in both sustainability and ductility.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"711 ","pages":"Article 417290"},"PeriodicalIF":2.8,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874062","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
Multifunctional optical thermometry based on La2MgSnO6:Mn4+, M (M=Bi3+, Sm3+) double perovskite phosphors
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-04-22 DOI: 10.1016/j.physb.2025.417284
Rongbo Ma , Xinyong Gong , Chaoyong Deng , Weichao Huang
{"title":"Multifunctional optical thermometry based on La2MgSnO6:Mn4+, M (M=Bi3+, Sm3+) double perovskite phosphors","authors":"Rongbo Ma ,&nbsp;Xinyong Gong ,&nbsp;Chaoyong Deng ,&nbsp;Weichao Huang","doi":"10.1016/j.physb.2025.417284","DOIUrl":"10.1016/j.physb.2025.417284","url":null,"abstract":"<div><div>To develop novel luminescent materials for optical thermometry, a series of La<sub>2</sub>MgSnO<sub>6</sub>:Mn<sup>4+</sup>, M (M = Bi<sup>3+</sup>, Sm<sup>3+</sup>) phosphors were prepared by the solid-state method. Upon UV excitation, the La<sub>2</sub>MgSnO<sub>6</sub>: Mn<sup>4+</sup> sample demonstrates strong red emission originating from the <sup>2</sup>E<sub>g</sub> → <sup>4</sup>A<sub>2g</sub> transition of Mn<sup>4+</sup>. By co-doping with Bi<sup>3+</sup> or Sm<sup>3+</sup>, it becomes possible to achieve tunable emission in La<sub>2</sub>MgSnO<sub>6</sub> phosphors. Due to the different thermal quenching behavior between the Mn<sup>4+</sup> and Bi<sup>3+</sup> or Sm<sup>3+</sup>, a high-sensitivity thermometric was developed using the fluorescence intensity ratio mode. The maximum sensitivity was obtained to 1.5 %K<sup>−1</sup> at 473K. The emission spectra of La<sub>2</sub>MgSnO<sub>6</sub>: Mn<sup>4+</sup>, M (M = Bi<sup>3+</sup>, Sm<sup>3+</sup>) phosphor significantly coincide with the absorption spectra of plant pigments in the blue and red regions. These findings indicate that the as-prepared La<sub>2</sub>MgSnO<sub>6</sub>: Mn<sup>4+</sup>, M (M = Bi<sup>3+</sup>, Sm<sup>3+</sup>) phosphors are promising candidate materials for plant cultivation and high-temperature optical thermometry.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"711 ","pages":"Article 417284"},"PeriodicalIF":2.8,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143867670","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
Facile and controlled deposition of battery-type nickel sulfide nanostructure on Ni foam for a hybrid supercapacitor
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-04-22 DOI: 10.1016/j.physb.2025.417298
Vijay Kumar Patil, C. Justin Raj
{"title":"Facile and controlled deposition of battery-type nickel sulfide nanostructure on Ni foam for a hybrid supercapacitor","authors":"Vijay Kumar Patil,&nbsp;C. Justin Raj","doi":"10.1016/j.physb.2025.417298","DOIUrl":"10.1016/j.physb.2025.417298","url":null,"abstract":"<div><div>Hybrid supercapacitors combining faradaic and non-faradaic electrodes offer a significant improvement in electrochemical performance. Enhancing the energy storage in hybrid supercapacitors requires the development of binder-free hierarchical nanostructures directly on electrode surfaces, using scalable and cost-effective fabrication methods. The present work develops a straightforward technique to deposit highly electroactive nickel sulfide (NiS) nanostructures uniformly on the nickel foam via the Successive Ionic Layer Adsorption and Reaction (SILAR) method at room temperature by optimizing the number of SILAR cycles. From the fabricated NiS electrodes, the electrode deposited for 30 cycles (N-30s) displayed a maximum areal capacity of 2.08C cm<sup>−2</sup> at the 2 mA cm<sup>−2</sup> current density in a 6M KOH aqueous electrolyte. Additionally, a hybrid-supercapacitor (H-SC) was assembled using N-30s and commercial activated carbon (CAC@Ni foam) as the positive electrode and the negative electrode respectively, which demonstrated a considerable specific capacitance of 47 F g<sup>−1</sup> at 2 mA cm<sup>−2</sup>. Moreover, the H-SC displayed a specific energy of 14.58 Whkg<sup>−1</sup> for 0.214 kWkg<sup>−1</sup> specific power with an exceptional retention (92 %) after 10000 charge/discharge cycles. These results demonstrated a route to utilize the directly deposited NiS@Ni nanostructure as a feasible positive electrode material for energy storage devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"711 ","pages":"Article 417298"},"PeriodicalIF":2.8,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143868479","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
First-principles study of hydrogen separation behavior in vanadium–aluminum alloys
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-04-22 DOI: 10.1016/j.physb.2025.417292
Jiaying Xu , Heng Gao , Wei Wu , Xiaoxuan Ma , Musen Li , Pan Guo , Guangsheng Song , Wei Ren
{"title":"First-principles study of hydrogen separation behavior in vanadium–aluminum alloys","authors":"Jiaying Xu ,&nbsp;Heng Gao ,&nbsp;Wei Wu ,&nbsp;Xiaoxuan Ma ,&nbsp;Musen Li ,&nbsp;Pan Guo ,&nbsp;Guangsheng Song ,&nbsp;Wei Ren","doi":"10.1016/j.physb.2025.417292","DOIUrl":"10.1016/j.physb.2025.417292","url":null,"abstract":"<div><div>Vanadium (V)-based alloys have emerged as promising materials for hydrogen (H) separation applications. In this study, we investigate the influence of aluminum (Al) doping on the overall properties of V-based alloys to gain a deeper understanding of their practical prospects. Our results highlight that Al doping induces decreased ductility, and H atoms tend to occupy positions close to V atoms due to the repulsive interactions with Al atoms. Higher Al concentrations lead to increased solution energies and reduce the number of available sites for H atoms, impacting the efficiency of hydrogen separation. While this mitigates the issue of hydrogen embrittlement, V–Al alloys with high Al content may require the addition of other components, such as Mn, to enhance hydrogen diffusion and ductility. Our findings reveal the complex relationship between Al doping levels in V alloys and H dissolution and diffusion, providing valuable insights for the design and optimization of V–Al alloys for H separation applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"711 ","pages":"Article 417292"},"PeriodicalIF":2.8,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143873999","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
Molecular dynamics simulation of the tensile properties of polycrystalline α-Fe: Effects of hydrogen concentration, temperature, and grain size
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-04-22 DOI: 10.1016/j.physb.2025.417291
Mingquan Li , Wenhong Ding , Hongyuan Ding , Zuwei Gan , Liang Xie , Yuman Sun , Zhuang Chen
{"title":"Molecular dynamics simulation of the tensile properties of polycrystalline α-Fe: Effects of hydrogen concentration, temperature, and grain size","authors":"Mingquan Li ,&nbsp;Wenhong Ding ,&nbsp;Hongyuan Ding ,&nbsp;Zuwei Gan ,&nbsp;Liang Xie ,&nbsp;Yuman Sun ,&nbsp;Zhuang Chen","doi":"10.1016/j.physb.2025.417291","DOIUrl":"10.1016/j.physb.2025.417291","url":null,"abstract":"<div><div>Hydrogen embrittlement (HE) significantly degrades the mechanical properties of steel materials. Under varying hydrogen concentrations and temperatures, the HE behavior of materials with smaller grain sizes and a higher proportion of grain boundaries (GB) differs markedly from that of polycrystalline materials with larger grain sizes. Molecular dynamics simulations were employed to study the uniaxial tensile behavior and deformation mechanisms of polycrystalline α-Fe models under different hydrogen concentrations, temperatures, and grain sizes. The results show that as the hydrogen concentration increases from 0 % to 1 %, the ultimate tensile strength (UTS) and fracture strain (ε<sub>f</sub>) of the steel decrease significantly. Beyond 1 % hydrogen concentration, the UTS of models with smaller grain sizes continues to decrease. The saturation hydrogen concentration for models with grain sizes of 2.84 and 2.5 nm is 1 %, while for the 2.14 nm grain size model, the hydrogen concentration does not reach saturation. As the grain size decreases, the proportion of grain boundaries increases, leading to a higher corresponding saturation hydrogen concentration. The peak stress of each model decreases with increasing temperature. The hydrogen diffusion coefficient decreases with decreasing grain size and also decreases with lower temperatures. Models with smaller grain sizes can weaken the suppression of local energy release by hydrogen atoms, thereby reducing their promoting effect on crack initiation and propagation. Therefore, the smaller the grain size, the better the material's resistance to HE. This study elucidates the rules of hydrogen-grain size-temperature interactions on mechanical properties on an atomic scale, providing a theoretical basis for understanding hydrogen embrittlement behavior in steel.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"711 ","pages":"Article 417291"},"PeriodicalIF":2.8,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143865150","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 vibrational and thermal properties of Mg2Si: Anharmonic effects
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-04-21 DOI: 10.1016/j.physb.2025.417200
Abdallah Qteish , Maram Amayreh , Nooralhuda Yousuf , Iyad I. Al-Qasir
{"title":"The vibrational and thermal properties of Mg2Si: Anharmonic effects","authors":"Abdallah Qteish ,&nbsp;Maram Amayreh ,&nbsp;Nooralhuda Yousuf ,&nbsp;Iyad I. Al-Qasir","doi":"10.1016/j.physb.2025.417200","DOIUrl":"10.1016/j.physb.2025.417200","url":null,"abstract":"<div><div>Magnesium silicide is an efficient thermoelectric material with many other technological and industrial applications. Understanding its thermal properties is crucial, yet these fundamental properties remain insufficiently explored both experimentally and theoretically. This work presents the results of a thorough first-principles study of the temperature (<span><math><mi>T</mi></math></span>)-dependence of phonon frequencies and thermal properties of Mg<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>Si. The anharmonic <span><math><mi>T</mi></math></span>-dependence of phonon frequencies has been computed, for the first time, using two advanced approaches (temperature dependent effective potential and ab-initio determination of anharmonic phonon peaks). The calculated results are discussed in comparison with each other and with the available experimental data obtained by Raman spectroscopy. A method for enhancing the agreement between calculated and experimental data is proposed. Using a recently developed approach that greatly extends the validity range of the quasi-harmonic approximation, accurate predictions of the thermal properties (namely, thermal expansion, specific heat, and isothermal bulk modulus) of Mg<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>Si are provided.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"711 ","pages":"Article 417200"},"PeriodicalIF":2.8,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143868478","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
Optoelectronics, mechanical and thermoelectric properties of wide-band-gap semiconductors MgXS: X= Cd, Zn in the non-magnetic rock salt phase
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2025-04-21 DOI: 10.1016/j.physb.2025.417286
Esma Semassel , Athmane Meddour , Chahrazed Bourouis
{"title":"Optoelectronics, mechanical and thermoelectric properties of wide-band-gap semiconductors MgXS: X= Cd, Zn in the non-magnetic rock salt phase","authors":"Esma Semassel ,&nbsp;Athmane Meddour ,&nbsp;Chahrazed Bourouis","doi":"10.1016/j.physb.2025.417286","DOIUrl":"10.1016/j.physb.2025.417286","url":null,"abstract":"<div><div>Utilizing the linearized augmented plane wave method within the wien2k package, based on Density Functional Theory (DFT) calculation, we investigate the structural, mechanical, electronic, optical, and thermoelectric properties of the semiconductor compounds Mg<sub>0.875</sub> × <sub>0.125</sub>S (X = Cd, Zn) in their non-magnetic rock salt structure of type (B1) and space group Fm <span><math><mrow><munder><mn>3</mn><mo>_</mo></munder></mrow></math></span> m (225). We calculate the structural and mechanical properties using the WC-GGA approximation, evaluate the electronic and optical properties using the TB-mBJ approximation, and determine the thermoelectric properties using the Boltztrap code.</div><div>The obtained elastic constants, Pugh ratio, and bulk modulus B (GPa) indicate that the compounds Mg<sub>0.875</sub> × <sub>0.125</sub>S (X = Cd, Zn) are fragile yet mechanically stable.</div><div>Moreover, the Debye temperature θ<sub>D</sub> (K) of binary compound MgS is high, at 772.90 K. The energy gap values for MgS, Mg<sub>0.875</sub>Cd<sub>0.125</sub>S, and Mg<sub>0.875</sub>Zn<sub>0.125</sub>S equal 4.043 eV, 3.09 eV, and 2.82 eV, respectively. When we go from binary MgS to the ternaries containing Cd and Zn respectively, The gap moves from the ultraviolet region to the visible region. The wide band gap of the compounds constitutes an advantage for their applications in optoelectronics and photovoltaics. The compounds studied exhibit an intense peak in the ultraviolet region in the spectra of the real and imaginary parts of the dielectric constant, the absorption coefficient α(ω), and the optical conductivity σ(ω), suggesting promising opportunities for optoelectronics applications. The study of thermoelectric properties of compounds has shown that they are interesting from this point of view because of the significant values of their figures of merit (ZT).</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"711 ","pages":"Article 417286"},"PeriodicalIF":2.8,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874060","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
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