Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al. Appl. Phys. Lett. 103, 251605 (2013)] we investigate structural, electronic and vibrational properties of bulk, bilayer and monolayer structures of h-AlN by using first-principles calculations. We show that the hexagonal phase of the bulk h-AlN is a stable direct-bandgap semiconductor. Calculated phonon spectrum displays a rigid-layer shear mode at 274 cm-1 and an Eg mode at 703 cm-1 which are observable by Raman measurements. In addition, single layer h-AlN is an indirect-bandgap semiconductor with a nonmagnetic ground state. For the bilayer structure, AA' type stacking is found to be the most favorable one and interlayer interaction is strong. While N-layered h-AlN is an indirect bandgap semiconductor for N=1-10, we predict that thicker structures (N>10) have a direct-bandgap at the Gamma-point. The number-of-layer-dependent bandgap transitions in h-AlN is interesting in that it is significantly different from the indirect-to- direct crossover obtained in the transition metal dichalcogenides.
RF plasma assisted MBE growth of Scandium Nitride (ScN) thin films on GaN (0001)/SiC, AlN (0001)/Al2O3 and on 6H-SiC (0001) hexagonal substrates is found to lead to a face centered cubic (rock-salt) crystal structure with (111) out-of-plane orientation instead of hexagonal orientation. For the first time, cubic (111) twinned patterns in ScN are observed by in-situ electron diffraction during epitaxy, and the twin domains in ScN are detected by electron backscattered diffraction, and further corroborated with X-ray diffraction. The epitaxial ScN films display very smooth, sub nanometer surface …
Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of planar AlN/GaN hybrid heterojunctions with the presence of vacancies at their interfaces. Our results reveal that a single vacant site, produced by the removal of Aluminum or Gallium atom, produces similar electronic band structures with localized states within the bandgap. We have also observed a robust magnetic behavior. A nitrogen-vacancy, on the other han…
In the present study an ab initio investigation on the AlN:Er system for concentrations of Er ranging from 0.78 to 12.5 % is presented. The crystallographic localisation of the rare earth atoms in the wurtzite lattice is determined, elucidating previously published experimental deductions, and the existence of a solid solution in the AlN:Er system in this range is confirmed. Er incorporation in the tetrahedral and octahedral insertion sites is shown to be thermodynamically metastable and is found to induce shallow states in the bandgaps. The effect of Er concentration on the lattice constants …
The field of topological mechanics has recently emerged due to the interest in robustly transporting various types of energy in a flaw and defect-insensitive fashion. While there have been a significant number of studies based on discovering and proposing topological materials and structures, very few have focused on tuning the resulting topological bandgaps, which is critical because the bandgap frequency is fixed once the structure has been fabricated. Here, we perform both lattice dynamical calculations and molecular dynamical simulations to investigate strain effects on the phononic topolo…
A correlation of structural changes with nanomechanical properties in TiN-AlN multilayer films
Tampere University（坦佩雷大学）；VTT Technical Research Center of Finland（芬兰技术研究中心）；Empa- Swiss Federal Laboratories for Materials Science and Technology（瑞士联邦材料科技与工程研究所）；TU Wien（维也纳工业大学）；École Polytechnique Fédérale de Lausanne (EPFL)（洛桑联邦理工学院）；Indian Institute of Technology Roorkee（鲁尔基印度理工学院）
Grafted Low-Leakage Si/AlN p-n Diodes Enabled by Fluorinated AlN Interface
University of Wisconsin-Madison（威斯康星大学麦迪逊分校）；King Abdullah University of Science and Technology（阿卜杜拉国王科技大学）；Northrop Grumman Corporation（诺斯罗普·格鲁曼公司）；Rensselaer Polytechnic Institute（伦斯勒理工学院）
Electrically driven light sources are essential in a wide range of applications, from indication and display technologies to high-speed data communication and quantum information processing. Wide-bandgap semiconductors promise to advance solid-state lighting by delivering novel light sources. However, electrical pumping of these devices is still a challenging problem. Many wide-bandgap semiconductor materials, such as SiC, GaN, AlN, ZnS, and Ga2O3, can be easily doped n-type, but their efficient p-type doping is extremely difficult. The lack of holes due to the high activation energy of accept…
We report a theoretical study of the structural, electronic and optical properties of hBN-AlN superlattice heterostructures (SL) using a first-principles approach based on standard and hybrid Density Functional Theory. We consider short-period ($L<10$ nm) SL and find that their properties depend strongly on the AlN layer thickness $L_{AlN}$. For $L_{AlN}\lesssim1$ nm, AlN stabilizes into the hexagonal phase and SL display insulating behavior with type II interface band alignment and optical gaps as small as $5.2$ eV. The wurtzite phase forms for thicker AlN layers. In these cases built-in elec…
AlN is an ultra-wide bandgap semiconductor which has been developed for applications including power electronics and optoelectronics. Thermal management of these applications is the key for stable device performance and allowing for long lifetimes. AlN, with its potentially high thermal conductivity, can play an important role serving as a dielectric layer, growth substrate, and heat spreader to improve device performance. However, the intrinsic high thermal conductivity of bulk AlN predicted by theoretical calculations has not been experimentally observed because of the difficulty in producin…
Illumination and annealing characteristics of two-dimensional electron gas systems in metal-organic vapor-phase epitaxy grown AlGaN/AlN/GaN heterostructures
研究了两种不同Al组分（x=0.15和x=0.25）的AlGaN/AlN/GAN异质结的持续光电导（PPC）效应。利用Shubnikov-de Haas和Hall测量方法研究了AlN/GAN异质界面处形成的二维电子气。利用光学照射，我们能够将Al 0.15 Ga 0.85 N/AlN/GAN样品的载流子密度从1.6 × 10 ^{12} cm^{-2}增加到5.9 × 10 ^{12} cm^{-2}，同时在T = 1.6 K时电子迁移率从9540 cm 2/Vs增加到21400 cm 2/Vs。在这两个样品中的持续光电流表现出强烈的依赖于照明波长，是最高的接近带隙和降低在较长的波长。PPC效应对于长于530 nm的照明波长变得相当弱，并且在光谱的红外区域（>700 nm）中显示出具有初始负光电导的更复杂的响应。Al0.25Ga0.75N/AlN/GAN和Al0.15Ga0.85N/AlN/GAN样品在390 nm照射下的最大PPC效率分别为0.011%和0.005%。在光照后，可以通过退火样品来降低载流子密度。在20-280 K温度范围内研究了PPC效应的退火特性。我们发现，在280 K退火是不足以完全恢复的载流子密度。事实上，即使在室温下，PPC效应也发生在这些样品中。比较两种样品的测量结果，Al0.25Ga0.75N/AlN/GAN样品具有较大的光照响应，并显示出较小的恢复与…
Silicon crystallized in the usual cubic (diamond) lattice structure has dominated the electronics industry for more than half a century. However, cubic silicon (Si), germanium (Ge) and SiGe-alloys are all indirect bandgap semiconductors that cannot emit light efficiently. Accordingly, achieving efficient light emission from group-IV materials has been a holy grail in silicon technology for decades and, despite tremendous efforts, it has remained elusive. Here, we demonstrate efficient light emission from direct bandgap hexagonal Ge and SiGe alloys. We measure a subnanosecond, temperature-insen…
Group theory and density functional theory methods are combined to obtain compact and accurate $k\cdot p$ Hamiltonians that describe the bandstructures around the $K$ and $Γ$ points for the 2D material hexagonal boron arsenide (h-BAs) predicted to be an important low-bandgap material for electric, thermoelectric, and piezoelectric properties that supplements the well-studied 2D material hexagonal boron nitride. Hexagonal boron arsenide is a direct bandgap material with band extrema at the $K$ point. The bandgap becomes indirect with a conduction-band minimum at the $Γ$ point subject to a stron…
Metal halide perovskites APbX3 (A+ = FA+ (formamidinium), MA+ (methylammonium) or Cs+, X- = I-, Br-) are considered as prominent innovative components in nowadays perovskite solar cells. Crystallization of these materials is often complicated by the formation of various phases with the same stoichiometry but structural types deviating from perovskites such as well-known the hexagonal delta FAPbI3 polytype. Such phases are rarely placed in the focus of device engineering due to their unattractive optoelectronic properties while they are, indeed, highly important because they influence on the op…
Using a new time-resolved cathodoluminescence system dedicated to the UV spectral range, we present a first estimate of the radiative lifetime of free excitons in hBN at room temperature. This is carried out from a single experiment giving both the absolute luminescence intensity under continuous excitation and the decay time of free excitons in the time domain. The radiative lifetime of indirect excitons in hBN is equal to 27 ns, which is much shorter than in other indirect bandgap semiconductors. This is explained by the close proximity of the electron and the hole in the exciton complex, an…
Recent research in ultrawide-bandgap (UWBG) semiconductors has focused on traditional materials such as Ga2O3, AlGaN, AlN, cubic BN, and diamond; however some materials exhibiting single perovskite structure have been known to yield bandgaps above 3.4 eV, such as BaZrO3. In this work we propose two novel materials to be added to the family of UWBG semiconductors: Ba2CaTeO6 exhibiting a double perovskite structure and Ba2K2Te2O9 with a triple perovskite structure. Using first principles hybrid functional calculations we predict the bandgaps of all the studied systems to be above 4.5 eV with str…
This work presents a systematic study of stress and strain of AlxGa1-xN/AlN with composition ranging from GaN to AlN, grown on a c-plane sapphire by metal-organic chemical vapor deposition, using synchrotron radiation high-resolution X-ray diffraction and reciprocal space mapping. The c-plane of the AlxGa1-xN epitaxial layers exhibits compressive strain, while the a-plane exhibits tensile strain. The biaxial stress and strain are found to increase with increasing Al composition, although the lattice mismatch between the AlxGa1-xN and the buffer layer AlN gets smaller. A reduction in the latera…
Two dimensional van der Waals crystals and their heterostructures provide an exciting alternative to bulk wide bandgap semiconductors as hosts of single photon emitters. Amongst different layered materials, bright and robust defect-based single photon emitters have been observed within hexagonal boron nitride, a layered wide-bandgap semiconductor. Despite research efforts to date, the identities of the deep defects responsible for quantum emissions in hexagonal boron nitride remain unknown. In this theoretical work, I demonstrate that the strain-induced changes in emission frequencies depend o…
Quantum emitters in layered materials are promising candidates for applications in nanophotonics. Here we present a technique based on charge transfer to graphene for measuring the charge transition levels ($\rm E_t$) of fluorescent defects in a wide bandgap 2D material, and apply it to quantum emitters in hexagonal boron nitride (hBN). Our results will aid in identifying the atomic structures of quantum emitters in hBN, as well as practical applications since $\rm E_t$ determines defect charge states and plays a key role in photodynamics.
In this Letter, we introduce a paradigm to realize magneto-mechanical metastructures inspired by multi-layer 2D materials, such as graphene bilayers. The metastructures are intended to capture two aspects of their nanoscale counterparts. One is the multi-layer geometry, which is implemented by stacking hexagonal lattice sheets. The other is the landscape of weak inter-layer forces, which is mimicked by the interactions between pairs of magnets located at corresponding lattice sites on adjacent layers. We illustrate the potential of this paradigm through a three-layer prototype. The two rigid o…
The hexagonal-2H crystal phase of Ge recently emerged as a promising direct bandgap semiconductor in the mid-infrared range providing new prospects of additional optoelectronic functionalities of group-IV semiconductors (Ge and SiGe). The controlled synthesis of such hexagonal (2H) Ge phase is a challenge that can be overcome by using wurtzite GaAs nanowires as a template. However, depending on growth conditions, unusual basal stacking faults (BSFs) of I$_3$-type are formed in the metastable 2H structure. The growth of such core/shell heterostructures is observed in situ and in real-time by me…
Reversible Fluorination of Graphene: towards a Two-Dimensional Wide Bandgap Semiconductor
我们报告了石墨烯氟化物的合成和证据，石墨烯是一种二维宽带隙半导体。氟化石墨烯表现出六方晶序和强绝缘行为，在室温下电阻超过10 G $Ω$。氟化石墨烯中的电子输运通过由于带隙中的局域态的存在而在二维中的可变范围跳跃来很好地描述。通过还原氟化石墨烯获得的石墨烯是高度导电的，在室温下表现出小于100 k $Ω$的电阻率。我们的方法提供了一种新的途径，可逆工程的能带结构和导电性的石墨烯的电子和光学应用。
$γ$-Graphyne is the most symmetric sp2/sp1 allotrope of carbon, which can be viewed as graphene uniformly expanded through insertion of two-carbon acetylenic units between all the aromatic rings. To date, synthesis of bulk $γ$-graphyne has remained a challenge. We here report the synthesis of multilayer $γ$-graphyne through crystallization-assisted irreversible cross-coupling polymerization. Comprehensive characterization of this new carbon phase is described, including synchrotron X-ray diffraction, electron diffraction, lateral force microscopy, Raman and infrared spectroscopy, and cyclic vo…
The epitaxial growth of technically-important $β$-Ga$_2$O$_3$ semiconductor thin films have not been realized on flexible substrates due to limitations by the high-temperature crystallization conditions and the lattice-matching requirements. In this report, for the first time single crystal $β$-Ga$_2$O$_3$(-201) thin films is epitaxially grown on the flexible CeO2 (001)-buffered hastelloy tape. The results indicate that CeO$_2$ (001) has a small bi-axial lattice mismatch with $β$-Ga$_2$O$_3$ (-201), thus inducing a simultaneous double-domain epitaxial growth. Flexible photodetectors are fabric…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local density approximation for the exchange-correlation functional and norm-conserving pseudopotentials. We consider the triangular and hexagonal GQDs with zigzag and armchair edges and 1-3 nm dimensions with many hundred atoms. The simulation results show that all of these GQDs are direct bandgap semiconductors with a flat band structure, and they are suitable for …
Assessing atomic defect states and their ramifications on the electronic properties of two dimensional van der Waals semiconducting transition metal dichalcogenides (SC TMDs) is the primary task to expedite multi disciplinary efforts in the promotion of next generation electrical and optical device applications utilizing these low dimensional materials. Here, with electron tunneling and optical spectroscopy measurements with density functional theory, we spectroscopically locate the midgap states from chalcogen atom vacancies in four representative monolayer SC TMDs (MoS2, WS2, MoSe2, WSe2), a…
Many commonly used nearest neighbor tight binding models for cubic semiconductors often result in inaccurate band structures when transferred to hexagonal polytypes. The resulting bandgaps are systematically too small, and in some cases calculations may erroneously predict a metal for the wurtzite polytype. We have calculated a set of $\rm spds^*$ tight binding parameters for the hexagonal phases of non-nitride III-V and group V semiconductors fit to experimental data and empirical pseudopotential calculations. Our fitting procedure constrains the parameters to be as close as possible to those…
Hexagonal boron nitride (hBN)-long-known as a thermally stable ceramic-is now available as atomically smooth, single-crystalline flakes, revolutionizing its use in optoelectronics. For nanophotonics, these flakes offer strong nonlinearities, hyperbolic dispersion, and single-photon emission, providing unique properties for optical and quantum-optical applications. For nanoelectronics, their pristine surfaces, chemical stability, and wide bandgap have made them the key substrate, encapsulant, and gate dielectric for two-dimensional electronic devices. However, while exploring these advantages, …
