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First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer 用第一性原理计算研究二维MgCl2单层的电子结构和光学性质
IF 3.1 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2022-02-01 DOI: 10.1016/j.spmi.2021.107132
H.R. Mahida , Abhishek Patel , Deobrat Singh , Yogesh Sonvane , P.B. Thakor , Rajeev Ahuja

In the present work, we have concentrated on the structural, electronic, and optical properties of single-layer phase MgCl2. When bulk MgCl2 reduces to monolayer form, then it exhibited indirect to direct bandgap transformation. The result indicates that the monolayer MgCl2 exhibits insulating characteristics with a direct bandgap of 7.377 eV whereas its bulk form has an indirect bandgap of 7.02 eV. It means that when reducing the dimensionally of the MgCl2 materials than its bandgap significantly increased. The optical properties of the monolayer MgCl2 have been investigated using DFT within the random phase approximation. The calculated refractive index values are very near to water, which means that monolayer MgCl2 material will be a transparent material. Also, the optical absorption coefficient is found to be very high in the ultraviolet (UV) region. From optical properties, the out-of-plane (E⊥Z) direction of polarizations is shifted towards the higher photon energy as compared to the in-plane (E||X) direction. From the optical properties profile, the polarizations along in-plane and out-of-plane are different therefore it shows anisotropic behavior. These investigated results show the monolayer MgCl2 could be a promising material for optoelectronic nanodevices such as deep UV emitters and detectors, electrical insulators, atomically thin coating materials.

在目前的工作中,我们集中研究了单层MgCl2的结构、电子和光学性质。当MgCl2块体还原为单层时,其带隙发生间接到直接的转变。结果表明,单层MgCl2具有直接带隙7.377 eV的绝缘特性,而块状MgCl2具有间接带隙7.02 eV的绝缘特性。这意味着当尺寸减小时,MgCl2材料比其带隙明显增大。用随机相位近似的DFT方法研究了单层MgCl2的光学性质。计算的折射率值非常接近水,这意味着单层MgCl2材料将是透明材料。此外,发现在紫外区光学吸收系数非常高。从光学性质来看,与面内(E||X)方向相比,偏振的面外(E⊥Z)方向被移向更高的光子能量。从光学性质分布来看,其沿面内和面外的偏振是不同的,因此具有各向异性。这些研究结果表明,单层MgCl2可以作为光电纳米器件的重要材料,如深紫外发射器和探测器、电绝缘体、原子薄涂层材料等。
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引用次数: 7
Switchable absorbing, reflecting, and transmitting metasurface by employing vanadium dioxide on the same frequency 采用相同频率的二氧化钒可切换吸收、反射和透射超表面
IF 3.1 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2022-02-01 DOI: 10.1016/j.spmi.2021.107109
Yunpeng Liu , Lin Dong , Jiangshan Zheng , Mohd Faizul Mohd Sabri , Nazia Abdul Majid , Suriani Ibrahim

In this work, we proposed a switchable metasurface based on phase transmission material of vanadium dioxide (VO2) with metal and insulation mode. Simulation results demonstrated that the metasurface can switch perfectly at frequencies of 1.89 THz and 2.67 THz from two perfect absorbing peaks to a reflecting peak and a transmitting peak. When VO2 serves as metal mode, there were two absorption peaks of 99.93% and 99.92% respectively. When VO2 serves as insulation mode, the reflection and transmission magnitudes were 92.50% and 90.50% respectively. Simultaneously, the structure was insensitive to the incident angle from the simulation result. The proposed metasurface could therefore provide potential application prospects for the terahertz band switcher or sensor.

在这项工作中,我们提出了一种基于二氧化钒(VO2)相传输材料的具有金属和绝缘模式的可切换超表面。仿真结果表明,该超表面可以在1.89 THz和2.67 THz频率下从两个完美的吸收峰切换到一个反射峰和一个发射峰。当VO2为金属模式时,有两个分别为99.93%和99.92%的吸收峰。当VO2为绝缘模式时,反射和透射幅度分别为92.50%和90.50%。同时,仿真结果表明该结构对入射角度不敏感。因此,所提出的超表面可以为太赫兹波段开关或传感器提供潜在的应用前景。
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引用次数: 2
Enhancement in optoelectronic properties of lanthanum co-doped CdO: Zn thin films for TCO applications 用于TCO的镧共掺杂CdO: Zn薄膜光电性能的增强
IF 3.1 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2022-02-01 DOI: 10.1016/j.spmi.2021.107097
R. Sarath babu , Y. Narasimha murthy , S. Vinoth , R.S. Rimal Isaac , P. Mohanraj , V. Ganesh , H. Algarni , S. AlFaify

This work reports on structural, electrical, optical, and photosensing properties of La and Zn co-doped CdO thin films. The co-doped CdO thin films were prepared on glass substrates using the nebulizer spray method at 350 °C. From the structural analysis, a decrease in the crystallite size from 20 to 16 nm is observed against the incorporation of La in CdO:Zn. Inclusion of La in CdO:Zn has also changed the surface morphology with a reduction in the roughness of the thin film samples. EDX analysis confirmed the incorporation of La with CdO: Zn in the prepared films. The bandgap value of the prepared samples increased with the increase in La concentration. A 1.5 wt% of La co-doped with CdO:Zn thin film sample produces low resistivity of 6.81 × 10-4 Ωcm and a better figure of merit of 8.4 × 10 −4 Ω-1. Finally, the fabricated photodetector with 1.5 wt% of La co-doped with CdO:Zn thin film shows a higher photocurrent and an ideality factor value of 3.4. The photosensing properties of the fabricated (p-Si/CdO–Zn–La (1.5%)) photodetector shows a higher responsivity (R) value of 1.18 AW-1, specific detectivity (D*) value of 4.90 × 109 Jones, and external quantum efficiency (EQE) value of 274% with 3.0 mW/cm2 light intensity. The switching characteristics of the photodetector show a faster rise time (2.9s) and fall time (3.6s) suggesting the fabricated device suitable for photosensing applications.

本文报道了La和Zn共掺杂CdO薄膜的结构、电学、光学和光敏性能。在350℃的温度下,采用喷雾器喷雾法制备了共掺杂的CdO薄膜。从结构分析来看,La的掺入使CdO:Zn的晶粒尺寸从20 nm减小到16 nm。La在CdO:Zn中的包合也改变了表面形貌,降低了薄膜样品的粗糙度。EDX分析证实了所制备薄膜中La与CdO: Zn的结合。制备样品的带隙值随La浓度的增加而增大。当La与CdO:Zn共掺杂量为1.5 wt%时,薄膜样品的电阻率较低,为6.81 × 10-4 Ωcm,优良系数为8.4 × 10-4 Ω-1。结果表明,当La与CdO:Zn共掺杂量为1.5 wt%时,所制备的光电探测器具有较高的光电流,理想因子值为3.4。制备的p-Si/ CdO-Zn-La(1.5%)光电探测器在3.0 mW/cm2光强下的响应率R为1.18 AW-1,比探测率D*为4.90 × 109 Jones,外量子效率EQE为274%。光电探测器的开关特性显示出更快的上升时间(2.9s)和下降时间(3.6s),表明该器件适合光敏应用。
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引用次数: 7
Compact analytical modeling of underlap gate stack graded channel junction accumulation mode junctionless FET in subthreshold regime 亚阈值区下叠层栅-叠层渐变沟道结累积模式无结FET的紧凑分析建模
IF 3.1 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2022-02-01 DOI: 10.1016/j.spmi.2021.107110
Ankush Chattopadhyay , Chandan K. Sarkar , Chayanika Bose

This paper presents the compact analytical model of underlap gate stack (GS) graded channel (GC) junction accumulation mode (JAM) junctionless (JL) FET. At first, a comparative analysis between the two different graded channel schemes and non-graded channel is performed based on ION, IOFF and ION/IOFF ratio. The scheme that yields the higher ION/IOFF ratio along with smaller IOFF, is adopted in the proposed JL FET for further analysis. The 2D analytical modeling of the GS-GC-JAM-JL FET deals with the determination of surface potential, threshold voltage, subthreshold drain current, DIBL and subthreshold swing. Results obtained from analytical model and simulations are compared and an excellent match is found. Thus the present paper establishes the outstanding ability of proposed underlap GS-GC-JAM-JL FET architecture to shield the short channel effects without sacrificing its performance, and therefore, proves it as a potential candidate for ultra-low power applications.

本文提出了下搭栅堆(GS)梯度通道(GC)结积累模式(JAM)无结场效应管(JL)的紧凑解析模型。首先,基于离子、IOFF和离子/IOFF比对两种不同的梯度通道方案和非梯度通道方案进行了比较分析。为了进一步分析,我们在JL FET中采用了更高离子/IOFF比和更小IOFF的方案。GS-GC-JAM-JL场效应管的二维解析建模处理了表面电位、阈值电压、亚阈值漏极电流、DIBL和亚阈值摆幅的确定。分析模型与仿真结果进行了比较,结果吻合良好。因此,本论文建立了所提出的覆盖GS-GC-JAM-JL FET架构在不牺牲其性能的情况下屏蔽短通道效应的卓越能力,因此,证明了它是超低功耗应用的潜在候选者。
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引用次数: 2
Performance evaluation of gate engineered InAs–Si heterojunction surrounding gate TFET 围绕栅极TFET的栅极工程InAs–Si异质结的性能评价
IF 3.1 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2022-02-01 DOI: 10.1016/j.spmi.2021.107099
M. Sathishkumar , T.S. Arun Samuel , K. Ramkumar , I. Vivek Anand , S.B. Rahi

In semiconductor industry, at nanoscale dimensions, numerous field effect devices have been proposed and investigated for further improvement in performance of low power circuit and system. In the present research report, a novel low power FET device structure namely: Surrounding Gate Triple Material Heterojunction Tunnel Field Effect Transistor (SGTM-heTFET) has been proposed with the analytical modeling approach. The benefits of surrounding gate and tunnel FETs are coupled to create a new structure, to decrease short channel effects. Three different gate materials with different work functions replace the gate material that surrounds the device. An analytical model of surface potential(ψ), electric field(E) and drain current (IDS) have been developed for SGTM-heTFET. With the use of low work function material such as 4.0eV, 4.6eV and 4.0eV, the proposed model shows a better ON current of 10−5 A/μm for a VGS of 0.7V, ON-OFF ratio of 1010 with the sub-threshold swing of 50mV/dec. The developed model's for SGTM-heTFET shows excellent device characteristics and have been verified using TCAD simulation, ensuring the model's accuracy.

在半导体工业中,为了进一步提高低功耗电路和系统的性能,在纳米尺度上已经提出并研究了许多场效应器件。本文采用解析建模的方法,提出了一种新的低功率场效应晶体管器件结构:环栅三材料异质结隧道场效应晶体管(SGTM-heTFET)。围绕栅场效应管和隧道场效应管的优点结合在一起,形成一个新的结构,以减少短沟道效应。三种不同的闸门材料具有不同的工作功能,取代环绕装置的闸门材料。建立了SGTM-heTFET表面电位(ψ)、电场(E)和漏极电流(IDS)的解析模型。在采用4.0eV、4.6eV和4.0eV等低功函数材料的情况下,该模型在VGS为0.7V时的ON电流为10−5 a /μm,通断比为1010,亚阈值摆幅为50mV/dec。所建立的SGTM-heTFET模型具有良好的器件特性,并通过TCAD仿真验证,保证了模型的准确性。
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引用次数: 5
Enhanced electronic and optical responses of nitrogen- or boron-doped BeO monolayer: First principle computation 氮或硼掺杂BeO单层增强的电子和光学响应:第一性原理计算
IF 3.1 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2022-02-01 DOI: 10.1016/j.spmi.2021.107102
Nzar Rauf Abdullah , Botan Jawdat Abdullah , Hunar Omar Rshid , Chi-Shung Tang , Andrei Manolescu , Vidar Gudmundsson

In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to poor material for optoelectronic devices in a wide range of energy. Using N or B dopant atoms, we find that the band gap can be tuned and the optical properties can be improved. In the N(B)-doped BeO monolayer, the Fermi energy slightly crosses the valence (conduction) band forming a degenerate semiconductor structure. The N or B atoms thus generate new states around the Fermi energy increasing the optical conductivity in the visible light region. Furthermore, the influences of dopant atoms on the electronic structure, the stability, the dispersion energy, the density of states, and optical properties such as the plasmon frequency, the excitation spectra, the dielectric functions, the static dielectric constant, and the electron energy loss function are discussed for different directions of polarizations for the incoming electric field.

本文在密度泛函理论的框架下,研究了氮(N)或硼(B)掺杂的BeO单层的电子和光学性质。众所周知,BeO单层的带隙很大,导致在宽能量范围内光电子器件的材料很差。使用N或B掺杂原子可以调节带隙,提高光学性能。在N(B)掺杂的BeO单层中,费米能略微穿过价(导)带,形成简并半导体结构。因此,N或B原子在费米能周围产生新的态,增加了可见光区的光学导电性。此外,讨论了掺杂原子对入射电场不同极化方向下的电子结构、稳定性、色散能、态密度以及等离子体频率、激发谱、介电函数、静态介电常数和电子能量损失函数等光学性质的影响。
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引用次数: 4
DFT investigation of H2S and SO2 adsorption on Zn modified MoSe2 锌修饰MoSe2吸附H2S和SO2的DFT研究
IF 3.1 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2022-02-01 DOI: 10.1016/j.spmi.2021.107098
Ahmad I. Ayesh

Development of decidedly sensitive and selective gas sensors is desirable to maintain control of environment quality against hazardous pollutant. The adsorption of H2S and SO2 molecules on pristine and Zn doped MoSe2 structures is examined by first principles computations - density functional theory (DFT). The work involves analysis of adsorption energy and distance, charge transferred between a structure and a gas molecule, band structure, and density of states (DOS). The band structure of MoSe2 reveals substantial variations of its electronic properties upon doping with Zn. Furthermore, new bands have been developed near the Fermi level within the DOS due to Zn doping of MoSe2 structure. The adsorption of both H2S and SO2 gases on Zn–MoSe2 structure is greatly enhanced, as compared with the pristine structure. The Zn-modified MoSe2 structure exhibits larger adsorption energy for H2S gas, hence, better sensitivity is comparison with SO2 gas. This work illustrates that Zn doping of MoSe2 structure may be considered for sensitive detection of H2S gas.

开发具有绝对灵敏和选择性的气体传感器是保持对有害污染物的环境质量控制的必要条件。用第一性原理计算-密度泛函理论(DFT)研究了H2S和SO2分子在原始和Zn掺杂MoSe2结构上的吸附。这项工作包括分析吸附能和距离、结构和气体分子之间的电荷转移、能带结构和态密度(DOS)。掺杂Zn后,MoSe2的能带结构显示出其电子性质的显著变化。此外,由于锌掺杂MoSe2结构,在DOS内的费米能级附近形成了新的能带。与原始结构相比,Zn-MoSe2结构对H2S和SO2气体的吸附能力大大增强。锌修饰的MoSe2结构对H2S气体具有较大的吸附能,因此与SO2气体相比具有更好的灵敏度。本文的研究表明,锌掺杂MoSe2结构可以用于H2S气体的灵敏检测。
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引用次数: 14
Chemical unit co-substitution enabling broadband and tunable near-infrared emission in garnet-type Lu3Sc2Ga3O12:Cr3+ phosphors 化学单元共取代使石榴石型Lu3Sc2Ga3O12:Cr3+荧光粉实现宽带和可调谐近红外发射
IF 3.1 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2022-01-01 DOI: 10.20517/microstructures.2022.19
Tao Wang, Gaochao liu, Z. Xia
Although near-infrared phosphor-converted light-emitting diodes (NIR pc-LEDs) are desired for non-visible light source applications, the design of broadband NIR phosphors remains a challenge. Inspired by the chemical unit co-substitution strategy for the modification of composition and local structure, we realize a tunable redshift emission from 706 to 765 nm in garnet-type Lu3Sc2Ga3O12:Cr3+ with a broadened full width at half maximum and enhanced photoluminescence intensity by introducing a [Mg2+-Si4+] unit into the [Sc3+-Ga3+] couple. Structural and spectral analyzes demonstrate that the co-substitution reduces the local symmetry and crystal field strength of the [CrO6] octahedra, thus leading to inhomogeneous widening of the 4T2→4A2 emission and enhanced blue absorption. Furthermore, the 4T2→4A2 emission exhibits a phonon-assisted character at low temperatures due to the thermal coupling effect with the 2E level. The fabricated NIR pc-LED based on the optimized NIR phosphor exhibits excellent potential in night vision and imaging applications.
虽然近红外磷光转换发光二极管(NIR pc- led)应用于非可见光源,但宽带近红外磷光体的设计仍然是一个挑战。受化学单元共取代策略的启发,我们通过在[Sc3+-Ga3+]对中引入[Mg2+-Si4+]单元,实现了石榴石型Lu3Sc2Ga3O12:Cr3+中706 ~ 765 nm的可调谐红移发射,其全宽度在半最大值处加宽,光致发光强度增强。结构和光谱分析表明,共取代降低了[CrO6]八面体的局部对称性和晶体场强,从而导致4T2→4A2发射的不均匀加宽和蓝色吸收增强。此外,由于与2E能级的热耦合效应,4T2→4A2在低温下表现出声子辅助的特性。基于优化后的近红外荧光粉制备的近红外pc-LED在夜视和成像方面具有良好的应用潜力。
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引用次数: 4
Detwinning/twin growth-induced phase transformation in a metastable compositionally complex alloy 亚稳复合合金的去孪晶/孪晶生长诱导相变
IF 3.1 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2022-01-01 DOI: 10.20517/microstructures.2022.14
Wenjun Lu, F. An, C. Liebscher
Extensive experiments have shown that the transformation from the face-centered cubic to hexagonal close-packed ε phase usually occurs around coherent Σ3 boundaries. However, in this letter, we reveal a different transformation mechanism in a metastable dual-phase compositionally complex alloy via a systematic high-resolution scanning transmission electron microscopy analysis. The face-centered cubic γ matrix can be transformed to the hexagonal close-packed ɛ phase (as small as one unit) around an incoherent Σ3 boundary (~30 nm), i.e., the facet of the coherent Σ3 boundary. This transformation is assisted by the detwinning/twin growth of a coherent Σ3 boundary during annealing treatment (900 °C for 60 min).
大量的实验表明,从面心立方到六边形密集ε相的转变通常发生在相干Σ3边界附近。然而,在这篇文章中,我们通过系统的高分辨率扫描透射电镜分析揭示了亚稳双相成分复杂合金的不同转变机制。面心立方γ矩阵可以在非相干Σ3边界(~30 nm)周围(即相干Σ3边界的面)转化为六角形密排相(小至一个单位)。在退火处理(900°C 60分钟)期间,相干Σ3边界的脱孪/孪晶生长辅助了这种转变。
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引用次数: 1
Nanostructural design of superstrong metallic materials by severe plastic deformation processing 强塑性变形处理的超强金属材料纳米结构设计
IF 3.1 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER Pub Date : 2022-01-01 DOI: 10.20517/microstructures.2022.25
R. Valiev
Ultrafine-grained (UFG) metallic materials processed by severe plastic deformation (SPD) techniques often exhibit significantly higher strengths than those calculated by the well-known Hall-Petch equation. These higher strengths result from the fact that SPD processing not only forms the UFG structure but also leads to the formation of other nanostructural features, including dislocation substructures, nanotwins and nanosized second-phase precipitations, which further contribute to the hardening. Moreover, the analysis of strengthening mechanisms in recent studies demonstrates an important contribution to the hardening due to phenomena related to the structure of grain boundaries as a non-equilibrium state and the presence of grain boundary segregations. Herein, the principles of the nanostructural design of metallic materials for superior strength using SPD processing are discussed.
通过剧烈塑性变形(SPD)技术加工的超细晶(UFG)金属材料通常表现出比众所周知的Hall-Petch方程计算的强度高得多的强度。这些较高的强度是由于SPD加工不仅形成了UFG结构,还导致了其他纳米结构特征的形成,包括位错亚结构、纳米孪晶和纳米级第二相沉淀,这些特征进一步促进了硬化。此外,近年来对强化机制的分析表明,与晶界结构为非平衡状态和晶界偏析存在有关的现象对硬化有重要贡献。本文讨论了利用SPD工艺设计高强度金属材料的纳米结构的原理。
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引用次数: 2
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Superlattices and Microstructures
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