Physica E-low-dimensional Systems & Nanostructures最新文献

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Searching for new two-dimensional spintronic materials: Doping-induced magnetism in graphene-like SrS monolayer 寻找新型二维自旋电子材料:石墨烯类 SrS 单层中的掺杂诱导磁性
IF 3.3 3区 物理与天体物理
Physica E-low-dimensional Systems & Nanostructures Pub Date : 2024-05-15 DOI: 10.1016/j.physe.2024.116003
Duy Khanh Nguyen , J. Guerrero-Sanchez , D.M. Hoat
{"title":"Searching for new two-dimensional spintronic materials: Doping-induced magnetism in graphene-like SrS monolayer","authors":"Duy Khanh Nguyen ,&nbsp;J. Guerrero-Sanchez ,&nbsp;D.M. Hoat","doi":"10.1016/j.physe.2024.116003","DOIUrl":"10.1016/j.physe.2024.116003","url":null,"abstract":"<div><p>In this work, doping approach is explored to induce feature-rich electronic and magnetic properties in graphene-like SrS monolayer and make it prospective spintronic two-dimensional (2D) candidate. For such goal, <span><math><mrow><mn>3</mn><mi>d</mi></mrow></math></span> transition metals (V, Cr, Mn, and Fe) and halogens (F, Cl, Br, and I) are selected as dopants at Sr and S sublattice, respectively. Pristine SrS single layer shows good dynamical and thermal stability. Its indirect-gap semiconductor nature is also asserted with energy gap of 2.87/3.81 eV obtained by PBE/HSE06 functional, generated by the separation in energy between S-<span><math><mrow><mn>3</mn><mi>p</mi></mrow></math></span> and Sr-<span><math><mrow><mn>4</mn><mi>d</mi></mrow></math></span> orbitals. The magnetic semiconducting with total magnetic moment of 2.00 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> is obtained by creating a single Sr vacancy, meanwhile S single vacancy preserves the non-magnetic nature. The monolayer is significantly magnetized by doping with transition metals, where large total magnetic moments of 3.00, 4.00, and 5.00 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> are obtained for the V-, Cr/Fe-, and Mn-doped SrS monolayer, respectively. In these cases, impurities play a key role on producing magnetic properties and generating the magnetic semiconductor nature. This feature-rich nature is also induced by doping with F atom, where a total magnetic moment of 1.00 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> is obtained that is originated mainly from Sr atoms closest to the doping site. Besides, Cl doping leads to the emergence of the half-metallicity. Importantly, the magnetization becomes significantly weaker according to increase the atomic number of halogen dopants, such that the non-magnetic nature is preserved by doping with I atom. This feature is attributed to the increase of the electronic hybridization. Results presented herein introduce the doped SrS monolayer as promising 2D spintronic materials, exhibiting novel properties that are not found in the pristine counterpart.</p></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141044010","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
Electric field and strain tuned the electronic and optical properties of Zr2CO2/MoSe2 van der Waals heterojunction 电场和应变调节 Zr2CO2/MoSe2 范德华异质结的电子和光学特性
IF 3.3 3区 物理与天体物理
Physica E-low-dimensional Systems & Nanostructures Pub Date : 2024-05-14 DOI: 10.1016/j.physe.2024.116006
Weilong Lei, Rui Zhou, Fangfang Zhuang, Hongbo Li, Xiaojun Ye, Rui Zhang
{"title":"Electric field and strain tuned the electronic and optical properties of Zr2CO2/MoSe2 van der Waals heterojunction","authors":"Weilong Lei,&nbsp;Rui Zhou,&nbsp;Fangfang Zhuang,&nbsp;Hongbo Li,&nbsp;Xiaojun Ye,&nbsp;Rui Zhang","doi":"10.1016/j.physe.2024.116006","DOIUrl":"10.1016/j.physe.2024.116006","url":null,"abstract":"<div><p>Two-dimensional semiconductor materials have attracted significant research interest due to their exceptional properties in various applications. Among them, transition-metal dichalcogenides and MXenes have emerged as widely used materials in photoelectronic devices due to their excellent optical and electronic properties. In this study, we investigate the electronic and optical properties of MXene/MX<sub>2</sub> heterojunctions by employing First Principles based on density functional theory calculations on Zr<sub>2</sub>CO<sub>2</sub>/MoSe<sub>2</sub> van der Waals heterojunctions. The results of band structure, density of states and band alignment demonstrate that the Zr<sub>2</sub>CO<sub>2</sub>/MoSe<sub>2</sub> heterojunction is a type-II band alignment with an indirect bandgap of 0.93 eV. We further explore the impact of electric fields and strains on their electronic and optical performance. The results show that carriers can be effectively separated for designing high-performance devices in photocatalysis under electric fields ranging from −0.5 to 0.5 V/Å and biaxial strains ranging from −4% to 10 %. The formation of the Zr<sub>2</sub>CO<sub>2</sub>/MoSe<sub>2</sub> heterojunction allows for enhanced coefficient and a broader light absorption range compared to the individual Zr<sub>2</sub>CO<sub>2</sub> and MoSe<sub>2</sub> components. In consequence, this study contributes to a fundamental understanding of Zr<sub>2</sub>CO<sub>2</sub>/MoSe<sub>2</sub> heterojunctions and their potential applications in photocatalysis.</p></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141039747","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
Absorption edge shift and broadening in nanostructured Al doped ZnO thin films 纳米结构掺铝氧化锌薄膜的吸收边移动和展宽
IF 3.3 3区 物理与天体物理
Physica E-low-dimensional Systems & Nanostructures Pub Date : 2024-05-13 DOI: 10.1016/j.physe.2024.116008
Ricardo E. Marotti , Claudia D. Bojorge , Horacio R. Cánepa , Juan A. Badán , Enrique A. Dalchiele
{"title":"Absorption edge shift and broadening in nanostructured Al doped ZnO thin films","authors":"Ricardo E. Marotti ,&nbsp;Claudia D. Bojorge ,&nbsp;Horacio R. Cánepa ,&nbsp;Juan A. Badán ,&nbsp;Enrique A. Dalchiele","doi":"10.1016/j.physe.2024.116008","DOIUrl":"10.1016/j.physe.2024.116008","url":null,"abstract":"<div><p>Samples of ZnO were prepared by sol-gel and deposited by dip-coating. The influence of synthesis conditions on the optical properties were studied in different sets of ZnO films, synthesized by alternately varying the following parameters: addition of additives to the precursor solution, Al doping percentage and number of layers. The optical properties of the obtained films were studied by transmittance, being typically &gt;90 % at 600 nm. The absorption edge for undoped samples showed a structure due to exciton formation at room temperature. The bandgap energy <em>E</em><sub>g</sub>, was between (3.227 ± 0.010) eV and (3.275 ± 0.010) eV for undoped samples, increasing to (3.352 ± 0.010) eV for Al doped ones (10 % Al/Zn in solution with additives). For intermediate 5 % doping the mean bandgap energy was (3.315 ± 0.015) eV. A similar value (3.320 eV ± 0.010) eV was obtained for 10 % Al/Zn when no additives were included. Doped samples showed a smoother absorption edge. This edge shape evolution was studied by Urbach band tail analysis. The Urbach band tail parameter <em>E</em><sub>U</sub> increased with doping, varying from 30 meV to 90 meV and increasing as <em>E</em><sub>g</sub> increases. This correlation describes the influence of impurity states in the structure and optical properties of the material.</p></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141043702","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
Synthesis and multifunctional characterizations of Gd2 O3 and Sm2 O3 modified ZnO nanoparticles Gd2 O3 和 Sm2 O3 修饰的氧化锌纳米粒子的合成与多功能特性研究
IF 3.3 3区 物理与天体物理
Physica E-low-dimensional Systems & Nanostructures Pub Date : 2024-05-13 DOI: 10.1016/j.physe.2024.116007
Nagamalleswari T, Sreenivasulu M, Nitchal Kiran J
{"title":"Synthesis and multifunctional characterizations of Gd2 O3 and Sm2 O3 modified ZnO nanoparticles","authors":"Nagamalleswari T,&nbsp;Sreenivasulu M,&nbsp;Nitchal Kiran J","doi":"10.1016/j.physe.2024.116007","DOIUrl":"https://doi.org/10.1016/j.physe.2024.116007","url":null,"abstract":"<div><p>In the present communication multifunctional characterizations suitable for spintronics and memory storage devices are described. Double doped (Gd<sup>3+</sup>, Sm<sup>3+</sup>) ZnO nanoparticles are prepared from Sol-Gel method using poly vinyl alcohol (PVA) as chelating agent. The as prepared powders are annealed at 500 °C–1000 °C with a step size of 100 °C. The genesis of single phase hexagonal wurtzite structure, morphological and topographical changes, optical, magnetic and mechanical properties were studied with XRD (X-ray diffraction), SEM (scanning electron microscopy), TEM (transmission electron microscopy), EDS (energy dispersive spectroscopy), UV- DRS (ultraviolet diffuse reflective spectroscopy), PL (photoluminescence), VSM (vibrating sample magnetometer) and pin on disc tribometer. XRD study untangled the crystallite size and found to be in the range23-50nm. Polycrystalline nanoparticles of spherical geometry with induced porosity is observed from SEM study. The particle size associated with the samples annealed at 500 °C and 900 °C is 24 nm and 27 nm respectively from TEM study. Analyzed the proximity of functional groups, molecular vibrations in the range of 400-4000 cm<sup>−1</sup> employing FTIR (Fourier transform infrared spectroscopy). EDS results revealed the stoichiometry of the produced samples. The pronounced optoelectronic applications of Zn<sub>1-x</sub> Gd<sub>x</sub> Sm<sub>x</sub> O (ZGS) can be attributed to the large band gap (3.50–3.02 eV) associated with the materials with rise in annealing temperature. The room temperature ferromagnetism was evidenced with double doped ZnO nanomaterials. The wear coefficient, and friction coefficient were evaluated using pin-on-disc tribometer. The utility of materials as solid state lubricants was confiscated from the range of frictional coefficient values (0.067–0.893).</p></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141067269","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
Conformal growth of B/N modified graphene on metal strings by chemical vapor deposition for robust protection 通过化学气相沉积法在金属串上共形生长 B/N 修饰石墨烯,实现稳健保护
IF 3.3 3区 物理与天体物理
Physica E-low-dimensional Systems & Nanostructures Pub Date : 2024-05-13 DOI: 10.1016/j.physe.2024.116004
Qing Han , Pengcheng Wang , Rongnan Wang , Qi Chen , Bo Zhang , Dejun Li , Yunzhou Xue , Gui Yu , Birong Luo
{"title":"Conformal growth of B/N modified graphene on metal strings by chemical vapor deposition for robust protection","authors":"Qing Han ,&nbsp;Pengcheng Wang ,&nbsp;Rongnan Wang ,&nbsp;Qi Chen ,&nbsp;Bo Zhang ,&nbsp;Dejun Li ,&nbsp;Yunzhou Xue ,&nbsp;Gui Yu ,&nbsp;Birong Luo","doi":"10.1016/j.physe.2024.116004","DOIUrl":"https://doi.org/10.1016/j.physe.2024.116004","url":null,"abstract":"<div><p><em>For</em> string-plucked instruments<em>, the metal strings are always subjected to sweating corrosion and ambient oxidation during the daily use. A specifically thin protection coating, which will not alter its</em> timbre and tone, is highly desirable. <em>In this study, a two-dimensional (2D) coating of B/N-modified graphene (BNG) films is proposed to deposit on the surface of Cu alloy strings</em> via <em>chemical vapor deposition (CVD) as a corrosion barrier. Through providing appropriate amount of B/N dopant, conformal growth of BNG films on Cu alloy string substrate with sharp step-terraces topography can be optimized, and largely improving its robust anti-corrosion performance in both</em> short-term electrochemical and long-term ambient corrosion tests for evaluation<em>. On one hand, the conformal coupling between in-situ grown BNG and Cu alloy string can form a strong interaction which limits the interfacial diffusion of corrosive species. On the other hand, once the defects oxidation is initialized, B/N modified graphene can reduce its conductivity, then suppressing the electrochemical corrosion in the long-term protection. With the insights and understanding of in-situ coating method and the enhanced anti-corrosion mechanisms, this work will extend the potential applications of 2D materials as an atomic-thick protection</em> <em>coating for some special devices and instruments.</em></p></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140950756","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
Robust in-plane ferroelectricity, high hole mobility, and low thermal conductivity in GeO monolayer: A first-principles study 单层氧化 GeO 中稳健的面内铁电性、高空穴迁移率和低热导率:第一原理研究
IF 3.3 3区 物理与天体物理
Physica E-low-dimensional Systems & Nanostructures Pub Date : 2024-05-09 DOI: 10.1016/j.physe.2024.115997
Wenhui Wan , YiRan Peng , Yanfeng Ge , Botao Fu , Yong Liu
{"title":"Robust in-plane ferroelectricity, high hole mobility, and low thermal conductivity in GeO monolayer: A first-principles study","authors":"Wenhui Wan ,&nbsp;YiRan Peng ,&nbsp;Yanfeng Ge ,&nbsp;Botao Fu ,&nbsp;Yong Liu","doi":"10.1016/j.physe.2024.115997","DOIUrl":"10.1016/j.physe.2024.115997","url":null,"abstract":"<div><p>Motivated by the experimental advancements in 2D crystalline germanium oxides, we investigated the electronic and transport properties of GeO and GeO<sub>2</sub> monolayers (MLs) using first-principles calculations. GeO ML exhibits an in-plane ferroelectricity until the melting point of 1100 K. Compressive strain facilitates polarization reversion by lowering the ferroelectric transition barrier. The band edges meet the requirements for photocatalytic water splitting across a wide variety of strains. Meanwhile, GeO ML has a high hole mobility of 4854 cm<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span>/V<span><math><mi>⋅</mi></math></span>s along the <span><math><mi>y</mi></math></span>-axis, owing to its low deformation potential constant. The large difference in hole and electron mobility promotes electron–hole separation. In addition, GeO ML has a low thermal conductivity of <span><math><msub><mrow><mi>κ</mi></mrow><mrow><mi>x</mi></mrow></msub></math></span> = 3.37 W/mK and <span><math><msub><mrow><mi>κ</mi></mrow><mrow><mi>y</mi></mrow></msub></math></span> = 12.53 W/mK at 300 K, due to the strong anharmonicity caused by lone-pair electrons. In contrast, GeO<sub>2</sub> ML has an isotropic electron mobility of 382 cm<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span>/V<span><math><mi>⋅</mi></math></span>s and an <span><math><mi>κ</mi></math></span> of 22.60 W/mK at 300 K. At last, we discussed the probable reaction to grow 2D GeO crystal and calculated the Raman intensity to distinguish it in future experiments. Our results show that 2D GeO has potential applications in ferroelectrics, thermoelectrics, and water splitting.</p></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140934737","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
Machine learning methods for background potential estimation in 2DEGs 二维脑电图背景电位估计的机器学习方法
IF 3.3 3区 物理与天体物理
Physica E-low-dimensional Systems & Nanostructures Pub Date : 2024-05-06 DOI: 10.1016/j.physe.2024.115987
Carlo da Cunha , Nobuyuki Aoki , David K. Ferry , Kevin Vora , Yu Zhang
{"title":"Machine learning methods for background potential estimation in 2DEGs","authors":"Carlo da Cunha ,&nbsp;Nobuyuki Aoki ,&nbsp;David K. Ferry ,&nbsp;Kevin Vora ,&nbsp;Yu Zhang","doi":"10.1016/j.physe.2024.115987","DOIUrl":"https://doi.org/10.1016/j.physe.2024.115987","url":null,"abstract":"<div><p>Two-dimensional electron gases (2DEGs) can show exceptional carrier mobility, making them promising candidates for future quantum technologies. However, impurities and defects can significantly degrade their performance, impacting transport, conductivity, and coherence times. We leverage scanning gate microscopy (SGM) and machine learning approaches to extract the potential landscape of 2DEGs from SGM data. We compare three techniques: image-to-image translation with generative adversarial networks (GANs), cellular neural networks (CNNs), and an evolutionary search algorithm. Notably, the evolutionary approach outperforms both alternatives in defect identification and analysis. This work clarifies the interaction between defects and 2DEG properties, demonstrating the potential of machine learning for understanding and manipulating quantum materials, facilitating advancements in quantum computing and nanoelectronics.</p></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140902387","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
A novel TFET based nanogap high-sensitive biosensor by boosted reliability- new metric for sensitivity definition 基于 TFET 的新型纳米隙高灵敏度生物传感器,可靠性更高--灵敏度定义的新指标
IF 3.3 3区 物理与天体物理
Physica E-low-dimensional Systems & Nanostructures Pub Date : 2024-05-05 DOI: 10.1016/j.physe.2024.115998
Mohammad K. Anvarifard , Zeinab Ramezani
{"title":"A novel TFET based nanogap high-sensitive biosensor by boosted reliability- new metric for sensitivity definition","authors":"Mohammad K. Anvarifard ,&nbsp;Zeinab Ramezani","doi":"10.1016/j.physe.2024.115998","DOIUrl":"https://doi.org/10.1016/j.physe.2024.115998","url":null,"abstract":"<div><p>This is a detailed report about the proposal of an efficient nanogap dielectrically modulated tunnel field-effect transistor (TFET) biodevice granting a high sensitivity in the detection of the targeted biomolecules while keeping high performance in the realistic situations with boosting the reliability. Two attractive approaches in the cases of the bandgap engineering and charge plasma concept have been suggested for the band energy correction increasing the sensing current and the sensitivity without occurrence possibility of fabrication process related issues as compared to common TFET and PNPN TFET biosensors. The streptavidin, biotin and APTES samples have been selected as typical biomolecules for the sensing performance comparison of the biosensors under the study. Also, the proposed biosensor showed performance superiority for other biomolecules. For the first time, a new metric for measuring sensitivity is proposed to combine both maximum current sensitivity and well-defined average sensitivity in a unique relation named effective sensitivity. This prevents the possible noise impact on the sensitivity of the biosensors since the TFET based biosensors suffer from the low detection current. Defining the effective sensitivity, the proposed biosensor has been evaluated in more realistic conditions including partial hybridization of biomolecules inside the nanogap, trap-assisted-tunneling (TAT) component, neutral/charged biomolecules and biomolecules accumulation in different orientations showing the performance superiority of the proposed biosensor.</p></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140918654","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
Deformation mechanism and minimum energy path in Silicon–graphite composites with lattice defects 具有晶格缺陷的硅-石墨复合材料的变形机制和最小能量路径
IF 3.3 3区 物理与天体物理
Physica E-low-dimensional Systems & Nanostructures Pub Date : 2024-05-05 DOI: 10.1016/j.physe.2024.115978
Mengying Li , Xiao-Wen Lei , Toshiyuki Fujii
{"title":"Deformation mechanism and minimum energy path in Silicon–graphite composites with lattice defects","authors":"Mengying Li ,&nbsp;Xiao-Wen Lei ,&nbsp;Toshiyuki Fujii","doi":"10.1016/j.physe.2024.115978","DOIUrl":"https://doi.org/10.1016/j.physe.2024.115978","url":null,"abstract":"<div><p>Edge-on atomic layers in layered solids undergo buckling, which creates a structure referred to as a “ripplocation.” A collective set of multiple ripplocations is referred to as a “ripplocation boundary.” In this study, in order to investigate the impact of lattice defects on ripplocation, we investigate the buckling deformation of graphene with lattice defects under confinement. To this end, we conducted confined uniaxial compression simulations by placing graphene sheets with various lattice defects between silicon atomic layers. Different types of lattice defects affect the mechanical properties of graphene, the results show that Young's modulus of graphene with the (1,0)_5 dislocation pair was the maximum at 494.6 GPa, whereas the Young's modulus of the (1,2)_10 dislocation pair was the minimum at 309.5 GPa. In addition, we employed a differential geometry method to study the out-of-plane deformation of a single-layer graphene system. Further, we used the nudged elastic band method for various types of lattice defects in graphene to uncover the minimum transition pathways, activation energy required to move from the (1, 0) dislocation pair to the (1, 1) pair is 44.916 eV. In particular, the results indicate that graphene with lattice defects exhibit kink deformation after buckling compared to that of perfect graphene. Our study not only explores the deformation of ripplocations and kink boundaries in layered solids but also provides a more comprehensive description influencing lattice defects on the nucleation mechanism and mechanical changes of ripplocations in graphene.</p></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140894367","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 calculations of electronic, optical and thermoelectric properties of the Ge2SeS/GeSe van der Waals heterostructure Ge2SeS/GeSe 范德华异质结构的电子、光学和热电特性的第一性原理计算
IF 3.3 3区 物理与天体物理
Physica E-low-dimensional Systems & Nanostructures Pub Date : 2024-05-04 DOI: 10.1016/j.physe.2024.115985
Hamza Rghioui , Mohamed Said Zyane , Adil Marjaoui , Mohamed Ait Tamerd , Mustapha Diani , Mohamed Zanouni
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