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First-Principles Study of Point Defects in GaAs/AlAs Superlattice: the Phase Stability and the Effects on the Band Structure and Carrier Mobility
摘要： Advanced semiconductor superlattices play important roles in critical future high-tech applications such as aerospace, high-energy physics, gravitational wave detection, astronomy, and nuclear related areas. Under such extreme conditions like high irradiative environments, these semiconductor superlattices tend to generate various defects that ultimately may result in the failure of the devices. However, in the superlattice like GaAs/AlAs, the phase stability and impact on the device performance of point defects are still not clear up to date. The present calculations show that in GaAs/AlAs superlattice, the antisite defects are energetically more favorable than vacancy and interstitial defects. The AsX (X = Al or Ga) and XAs defects always induce metallicity of GaAs/AlAs superlattice, and GaAl and AlGa antisite defects have slight effects on the electronic structure. For GaAs/AlAs superlattice with the interstitial or vacancy defects, significant reduction of band gap or induced metallicity is found. Further calculations show that the interstitial and vacancy defects reduce the electron mobility significantly, while the antisite defects have relatively smaller influences. The results advance the understanding of the radiation damage effects of the GaAs/AlAs superlattice, which thus provide guidance for designing highly stable and durable semiconductor superlattice based electronic and optoelectronics for extreme environment applications.
关键词： Point defect,Electrical properties,GaAs/AlAs superlattice,Hybrid density functional theory
更新于2025-09-04 15:30:14
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Insight of surface treatments for CMOS compatibility of InAs nanowires
摘要： A CMOS compatible process is presented in order to grow self-catalyzed InAs nanowires on silicon by molecular beam epitaxy. The crucial step of this process is a new in-situ surface preparation under hydrogen (gas or plasma) during the substrate degassing combined with an in-situ arsenic annealing prior to growth. Morphological and structural characterizations of the InAs nanowires are presented and growth mechanisms are discussed in detail. The major influence of surface termination is exposed both experimentally and theoretically using statistics on ensemble of nanowires and density functional theory (DFT) calculations. The differences observed between Molecular Beam Epitaxy (MBE) and Metal Organic Vapor Phase Epitaxy (MOVPE) growth of InAs nanowires can be explained by these different surfaces terminations. The transition between a vapor solid (VS) and a vapor liquid solid (VLS) growth mechanism is presented. Optimized growth conditions lead to very high aspect ratio nanowires (up to 50 nm in diameter and 3 micron in length) without passing the 410 °C thermal limit, which makes the whole process CMOS compatible. Overall, our results suggest a new method for surface preparation and a possible tuning of the growth mechanism using different surface terminations.
关键词： nanowires,growth modeling,self-catalyzed growth,hydrogen preparation,density functional theory (DFT) modeling,III-V semiconductors on silicon,InAs
更新于2025-09-04 15:30:14
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Electron–phonon coupling in single-layer MoS2
摘要： The electron–phonon coupling strength in the spin–split valence band maximum of single-layer MoS2 is studied using angle-resolved photoemission spectroscopy and density functional theory-based calculations. Values of the electron–phonon coupling parameter λ are obtained by measuring the linewidth of the spin–split bands as a function of temperature and fitting the data points using a Debye model. The experimental values of λ for the upper and lower spin–split bands at K are found to be 0.05 and 0.32, respectively, in excellent agreement with the calculated values for a free-standing single-layer MoS2. The results are discussed in the context of spin and phase-space restricted scattering channels, as reported earlier for single-layer WS2 on Au(111). The fact that the absolute valence band maximum in single-layer MoS2 at K is almost degenerate with the local valence band maximum at Γ can potentially be used to tune the strength of the electron–phonon interaction in this material.
关键词： Density functional theory,Angle-resolved photoemission spectroscopy,Transition metal dichalcogenides,Electron-phonon coupling
更新于2025-09-04 15:30:14
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Photoelectron Spectroscopy and Theoretical Study of Cr <sub/><i>n</i> </sub> Si <sub/> 15– <i>n</i> </sub><sup>–</sup> ( <i>n</i> = 1–3): Effects of Doping Cr Atoms on the Structural and Magnetic Properties
摘要： CrnSi15?n? (n = 1?3) clusters were investigated by using size-selected anion photoelectron spectroscopy combined with density functional theory calculations. The results show that the most stable structure of CrSi14? is of C2v symmetry with the Cr atom encapsulated in a Si14 cage which can be viewed as a boat-shaped Si10 unit capped by four additional silicon atoms. A large HOMO?LUMO gap of neutral CrSi14 is confirmed based on the photoelectron spectrum of CrSi14?. Cr2Si13? has two isomers nearly degenerate in energy: one can be characterized as one Si atom interacting with a Cr2Si12 hexagonal prism while the other can be viewed as one Si atom capping a distorted Cr2Si12 hexagonal antiprism. Cr3Si12? has a D6d symmetric wheel structure in which three Cr atoms form an axle surrounded by 12 Si atoms. The magnetic moments of CrSi14?, Cr2Si13?, and Cr3Si12? increase from 1 to 3 μB and then to 7 μB with the increasing number of Cr atoms in the clusters. The magnetic moments of Cr2Si13? and Cr3Si12? are mainly contributed by the surface Cr atoms.
关键词： Photoelectron spectroscopy,Silicon clusters,Chromium doping,Density functional theory,Magnetic properties
更新于2025-09-04 15:30:14
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Facile Production of Mesoporous WO3-rGO Hybrids for High-Performance Supercapacitor Electrodes: An Experimental and Computational Study
摘要： This work explored a promising supercapacitor electrode material (WO3-rGO hybrids) synthesized by simplistic one-pot hydrothermal synthesis route. Various analytical studies (X-ray diffraction study, Raman spectroscopy, field emission scanning electron microscopy, transmission electron microscopy, X-ray photo-electron spectroscopy, Brunauer-Emmett-Teller analysis) were employed in furtherance to explore the structural, morphological, compositional and surface areal property of the prepared materials. The enhancement in electrochemical supercapacitive properties were evaluated from pure hexagonal phased WO3 to the various hybrids depending upon the concentration of GO introduced into it, using cyclic voltammetry, galvanostatic charge/discharge and electrochemical impedance spectroscopy. The WG-80 composite revealed the high-rise in capacitance value of 801.6 F/g overcoming the individual capacitance of rGO (71.11 F/g) and WO3 (94.22 F/g) at a current density of 4 A/g with a good cycling stability (75.7 %) over 5000 cycles. We have presented quantum capacitance from ab-initio calculations and provided theoretical explanation from the orbital interactions.
关键词： WO3-rGO hybrids,Density functional theory,Hydrothermal method,Supercapacitor
更新于2025-09-04 15:30:14
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Band Gap Control in Bilayer Graphene by Co-Doping with B-N Pairs
摘要： The electronic band structure of bilayer graphene is studied systematically in the presence of substitutional B and/or N doping, using density functional theory with van der Waals correction. We show that introduction of B-N pairs into bilayer graphene can be used to create a substantial band gap, stable against thermal fluctuations at room temperature, but otherwise leaves the electronic band structure in the vicinity of the Fermi energy largely unaffected. Introduction of B-N pairs into B and/or N doped bilayer graphene likewise hardly modifies the band dispersions. In semiconducting systems (same amount of B and N dopants), however, the size of the band gap is effectively tuned in the presence of B-N pairs.
关键词： density functional theory,van der Waals correction,band gap,B-N doping,bilayer graphene
更新于2025-09-04 15:30:14
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Charge transfer across monolayer/bilayer MoS<sub>2</sub> lateral interface and its influence on exciton and trion characteristics
摘要： The charge transfer phenomenon is identified to be a major factor determining exciton and trion characteristics of atomically thin MoS2 layers in various stacking configurations. We report photoluminescence (PL) from CVD-grown layered MoS2 in the presence of a skewed or a deformed triangular-shaped monolayer/bilayer (1L/2L) lateral interface. Integrated PL mapping images over the 1L and 2L MoS2 regions revealed that the neutral exciton emission was significantly enhanced and exhibited an oscillatory behavior in its intensity in the 1L region near the 1L/2L boundary, whereas the negative trion emission remained unchanged. The interplays among the number of MoS2 layers, a substrate, and a geometric boundary structure of the 1L/2L lateral interface turned out to be important in charge transfer due to a modulation in work functions. As a result, PL intensity profiles showed rich features such as a stacking dependent decomposition of excitons and trions, a sharp spectroscopic contrast along the 1L/2L boundary, and a charge transfer relevant to the work function difference at the lateral interface. Our results demonstrate that understanding the MoS2 PL is useful in characterizing the electronic properties in two-dimensional layered nanostructures and sheds light on possible new device applications.
关键词： density functional theory,work function,charge transfer,MoS2,exciton
更新于2025-09-04 15:30:14
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Quantitative mobility evaluation of organic semiconductors using quantum dynamics based on density functional theory
摘要： We present an order-N methodology to evaluate mobilities of charge carriers coupled with molecular vibrations using quantum dynamics based on first-principles calculations that can be applied to micron-scale soft materials. As a demonstration, we apply it to several organic semiconductors and show that the calculated intrinsic hole mobilities and their temperature dependences are quantitatively in good agreement with those obtained in experiments. We also clarified which vibrational modes dominate the transport properties. The methodology paves the way for quantitative prediction of the transport properties of various soft materials.
关键词： quantum dynamics,density functional theory,charge-carrier mobility,organic semiconductors,molecular vibrations
更新于2025-09-04 15:30:14
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Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory
摘要： We explore the valence singlet and triplet ππ* excitations of benzene with complete active space self-consistent field (CASSCF) theory, complete active space perturbation theory (CASPT2), and multiconfiguration pair-density functional theory (MC-PDFT) for four different choices of active space. We propose a new way to quantify the covalent and ionic character of the electronic states in terms of the components of the total electronic energy. We also explore the effect of scaling the exchange and correlation components of the on-top density functional used in MC-PDFT; we observe that increasing the exchange contribution improves the MC-PDFT excitation energies for benzene.
关键词： CASSCF,MC-PDFT,benzene,CASPT2,valence excitations,multiconfiguration pair-density functional theory
更新于2025-09-04 15:30:14