We have studied the role of Ga 3d states in determining the properties of bulk as well as nanoparticles of GaN using PAW potentials. A significant contribution of the Ga d states in the valence band is found to arise from the interaction of Ga 4d states with the dominantly N p states making up the valence band. The errors arising from not treating the Ga 3d states as a part of the valence are found to be similar, ~ 1%, for bulk as well as for nanoclusters of GaN.
The physicochemical processes at the surfaces of semiconductor nanostructures involved in electrochemical and sensing devices are strongly influenced by the presence of intrinsic or extrinsic defects. To reveal the surface controlled sensing mechanism, intentional lattice oxygen defects are created on the surfaces of GaN nanowires for the elucidation of charge transfer process in methane (CH4) sensing. Experimental and simulation results of electron energy loss spectroscopy (EELS) studies on oxygen rich GaN nanowires confirmed the possible presence of 2(ON) and VGa-3ON defect complexes. A glob…
ZnO/GaN alloys exhibit exceptional photocatalyst applications owing to the flexibly tunable band gaps that cover a wide range of the solar spectrum, and thus have attracted extensive attentions over the past few years. In this study, first-principles calculations were employed to investigate structural stabilities and electronic properties of (1-100) and (11-20) ZnO/GaN heterostructured nanofilms. The effects of nanofilm thickness and GaN ratio were explored. It was found that all studied heterostructured nanofilms were less stable than the corresponding pure ZnO film but more stable than pure…
The effect of film morphology on its surface chemistry and band structure has been analyzed for gallium nitride epitaxial films grown by molecular beam epitaxy. The film morphology has been studied using scanning electron microscopy and atomic force microscopy, and the bandstructure, defect and emission properties have been studied by X ray photoelectron spectroscopy and cathodoluminescence spectroscopy. It was found that the highly porous GaN nanowall network shows the highest relative conductivity and does not have defect related luminescence. The flatter films were more resistive and showed…
Gallium nitride (GaN) is a key semiconductor for solid-state lighting, but its radiative processes are not fully understood. Here we show a first-principles approach to accurately compute the radiative lifetimes in bulk uniaxial crystals, focusing on wurtzite GaN. Our computed radiative lifetimes are in very good agreement with experiment up to 100 K. We show that taking into account excitons (through the Bethe-Salpeter equation) and spin-orbit coupling to include the exciton fine structure is essential for computing accurate radiative lifetimes. A model for exciton dissociation into free carr…
We report the first realization of molecular beam epitaxy grown strained GaN quantum well field-effect transistors on single-crystal bulk AlN substrates. The fabricated double heterostructure FETs exhibit a two- dimensional electron gas (2DEG) density in excess of 2x10^13/cm2. Ohmic contacts to the 2DEG channel were formed by n+ GaN MBE regrowth process, with a contact resistance of 0.13 Ohm-mm. Raman spectroscopy using the quantum well as an optical marker reveals the strain in the quantum well, and strain relaxation in the regrown GaN contacts. A 65-nm-long rectangular-gate device showed a r…
We report the growth of high-quality triangular GaN nanomesas, 30-nm thick, on the C-face of 4H-SiC using nano selective area growth (NSAG) with patterned epitaxial graphene grown on SiC as an embedded mask. NSAG alleviates the problems of defective crystals in the heteroepitaxial growth of nitrides, and the high mobility graphene film can readily provide the back low-dissipative electrode in GaN-based optoelectronic devices. The process consists in first growing a 5-8 graphene layers film on the C-face of 4H- SiC by confinement-controlled sublimation of silicon carbide. The graphene film is t…
Several ten $μ$m GaN have been deposited on a silicon substrate using a two-step hydride vapor phase epitaxy (HVPE) process. The substrates have been covered by AlN layers and GaN nanostructures grown by plasma-assisted molecular-beam epitaxy. During the first low-temperature (low-T) HVPE step, stacking faults (SF) form, which show distinct luminescence lines and stripe-like features in cathodoluminescence images of the cross-section of the layers. These cathodoluminescence features allow for an insight into the growth process. During a second high-temperature (high-T) step, the SFs disappear,…
We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk and at non-polar (10$\overline{1}$0) surface of wurtzite Gallium Nitride (\textit w-GaN) using, first-principles calculations based on Density Functional Theory (DFT). Under both Ga-rich and N-rich conditions, formation energy of N-vacancies is significantly lower than that of Ga-vacancies in bulk and at (10$\overline{1}$0) surface. Experimental evidence of the presence of N-vacancies was noted from electron energy lo…
Photoresponse of Au nanoparticle functionalized semiconducting GaN (Au-GaN) nanowires is reported for an optical switching using 532 excitation. Wide band gap GaN nanowires are grown by catalyst assisted chemical vapour deposition technique and functionalized with Au in the chemical route. Au-GaN nanowires show surface plasmon resonance (SPR) mode of Au nanoclusters around 550 nm along with characteristic band for GaN around 365 nm. An optical switching is observed for Au-GaN nanowires with a sub-band gap excitation of 532 nm suggesting possible role of surface plasmon polariton assisted trans…
Molecular beam epitaxy of GaN/AlGaN quantum wells on bulk GaN substrate in the step-flow or step meandering regime: influence on indirect exciton diffusion
本文在块体 GaN 衬底上通过分子束外延生长 GaN/AlxGa1-xN 量子阱，通过优化生长温度等条件最小化光致发光峰展宽，利用微光致发光装置测量间接激子扩散，提取扩散常数并确定了研究间接激子液体量子集体效应的最佳生长条件。
An HVPE reactor for the growth of bulk GaN crystals with a diameter of 50 mm was developed. Growth rate non-uniformity of 1% was achieved using an axisymmetric vertical gas injector with stagnation point flow. Chemically-resistant refractory materials were used instead of quartz in the reactor hot zone. High-capacity external gallium precursor sources were developed for the non-stop growth of the bulk GaN layers. A load-lock vacuum chamber and a dry in-situ growth chamber cleaning were implemented to improve the growth process reproducibility. Freestanding GaN crystals with a diameter of 50 mm…
The electrical and photodiode characteristics of ensemble and single p-GaN nanowire and n-Si heterojunction devices were studied. Ideality factor of the single nanowire p-GaN/n-Si device was found to be about three times lower compared to that of the ensemble nanowire device. Apart from the deep-level traps in p-GaN nanowires, defect states due to inhomogeneity in Mg dopants in the ensemble nanowire device are attributed to the origin of high ideality factor. Photovoltaic mode of ensemble nanowire device showed an improvement in the fill-factors up to 60 percent over the single nanowire device…
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…
A free-standing bulk gallium nitride layer with a thickness of 365 $μ$m and a diameter of 50 mm was obtained by hydride vapor phase epitaxy on a sapphire substrate with a carbon buffer layer. The carbon buffer layer was deposited by thermal decomposition of methane $\textit{in situ}$ in the same process with the growth of a bulk GaN layer. The bulk GaN layer grown on the carbon buffer layer self-separated from the sapphire substrate during the cooling after the growth. The dislocation density was $8\cdot10^{6}$ cm$^{-2}$. The (0002) X-Ray rocking curve full width at half maximum was 164 arcsec…
GaN based high electron mobility transistors show promise in numerous device applications which elicits the need for accurate models of bulk, surface, and interface electronic properties. We detail here a hybrid density functional theory study of zinc blende (zb) GaN and diamond bulk and surface properties, and zb GaN on diamond interfaces using slab supercell models. Details are provided on the dependence of electronic properties with respect to supercell size, the use of pseudo-hydrogen to passivate the bottom GaN layer, and dipole corrections. The large bulk modulus of diamond provides a te…
We report on thermal transport properties of wurtzite GaN in the presence of dislocations, by using molecular dynamics simulations. A variety of isolated dislocations in a nanowire configuration were analyzed and found to reduce considerably the thermal conductivity while impacting its temperature dependence in a different manner. We demonstrate that isolated screw dislocations reduce the thermal conductivity by a factor of two, while the influence of edge dislocations is less pronounced. The relative reduction of thermal conductivity is correlated with the strain energy of each of the five st…
Semiconductor nanowires (NWs) have a broad range of applications for nano- and optoelectronics. The strain field of gallium nitride (GaN) NWs could be significantly changed when contacts are applied to them to form a final device, especially considering the piezoelectric properties of GaN. Investigation of influence of the metallic contacts on the structure of the NWs is of high importance for their applications in real devices. We have studied a series of different type of contacts and influence of the applied voltage bias on the contacted GaN NWs with the length of about 3 to 4 micrometers a…
A femtosecond laser focused inside bulk GaN was used to slice a thin GaN film with an epitaxial device structure from a bulk GaN substrate. The demonstrated laser slicing lift-off process did not require any special release layers in the epitaxial structure. GaN film with a thickness of 5 $μ$m and an InGaN LED epitaxial device structure was lifted off a GaN substrate and transferred onto a copper substrate. The electroluminescence of the LED chip after the laser slicing lift-off was demonstrated.
Intermediate band solar cells hold the promise of ultrahigh power conversion efficiencies using a single semiconductor junction. Many current implementations use materials with bandgaps too small to achieve maximum efficiency or use cost-prohibitive substrates. Here we demonstrate a material system for intermediate band solar cells using InGaN/GaN quantum-dot-in-nanowire heterostructures grown directly on silicon to provide a lower cost, large-bandgap intermediate band solar cell platform. We demonstrate sequential two-photon current generation with sub-bandgap photons, the hallmark of interme…
Core-shell nanorods (NRs) with InGaN/GaN quantum wells (QWs) are promising for monolithic white light-emitting diodes and multicolor displays. Such applications, however, are still a challenge because intensity of red band is too weak as compared with blue and green ones. To clarify the problem, we have performed power and temperature dependent, as well as time-resolved measurements of photoluminescence (PL) in NRs of different In content and diameter. These studies have shown that the dominant PL bands originate from nonpolar and semipolar QWs, while a broad yellow-red band arises mostly from…
We report on the optoelectronic properties of GaN$(0001)$ and $(1\bar{1}00)$ surfaces after their functionalization with phosphonic acid derivatives. To analyze the possible correlation between the acid's electronegativity and the GaN surface band bending, two types of phosphonic acids, n-octylphosphonic acid (OPA) and 1H,1H,2H,2H-perfluorooctanephosphonic acid (PFOPA), are grafted on oxidized GaN$(0001)$ and GaN$(1\bar{1}00)$ layers as well as on GaN nanowires. The resulting hybrid inorganic/organic heterostructures are investigated by X-ray photoemission and photoluminescence spectroscopy. T…
We present a systematic study of top-down processed GaN/AlN heterostructures for intersubband optoelectronic applications. Samples containing quantum well superlattices that display either near- or mid-infrared intersubband absorption were etched into nano- and micropillar arrays in an inductively coupled plasma. We investigate the influence of this process on the structure and strain-state, on the interband emission and on the intersubband absorption. Notably, for pillar spacings significantly smaller ($\leq1/3$) than the intersubband wavelength, the magnitude of the intersubband absorption i…
We demonstrate a novel method for nanowire formation by natural selection during wet chemical etching in boiling Phosphoric acid. It is observed that wire lateral dimensions of sub-10 nm and lengths of 700 nm or more have been naturally formed during the wet etching. The dimension variation is controlled through etching times wherein the underlying cause is the merging of the nearby crystallographic hexagonal etch pits. The emission processes involving excitons are found to be efficient and lead to enhanced emission characteristics. The exciton binding energy is augmented by using quantum conf…
