Vacancies in GaN bulk and nanowires: effect of self-interaction corrections

We investigate gallium and nitrogen vacancies in gallium nitride (GaN) bulk and nanowires using self-interaction corrected pseudopotentials (SIC). In particular, we examine the band structures to compare and contrast differences between the SIC results and standard density functional theory (DFT) results using a generalized gradient approximation (GGA) (Perdew et al 1996 Phys. Rev. Lett. 77 3865) functional. For pure nanowires, we observed similar trends in the bandgap behaviour, with the gap decreasing for increasing nanowire diameters (with larger bandgaps using SIC pseudopotentials). For gallium vacancies in bulk GaN and GaN nanowires, SIC results are similar to DFT-GGA results, albeit with larger bandgaps. Nitrogen vacancies in bulk GaN show similar defect-induced states near the conduction band, whilst a lower lying defect state is observed below the valence band for the DFT-GGA calculations and above the valence band for the SIC results. For nitrogen vacancies in GaN nanowires, similar defect states are observed near the conduction band, however, while the SIC calculations also show a defect state/s above the valence band, we were unable to locate this state for the DFT-GGA calculations (possibly because it is hybridized with edge states and buried below the valence band).     

Ab initio study on magnetism at GaN (100) and (101) surfaces

The magnetism of GaN (100) and (101) surfaces containing neutral intrinsic defects has been investigated using ab inito calculations. Ideal Ga-ended GaN (100) surfaces and (101) surfaces are nonmagnetic. After surface relaxation, an N-ended GaN (100) surface transforms to a Ga-end, which presents local magnetic moments being ferromagnetically coupled. Neutral gallium vacancies at the (100) surface bring about large magnetic moments, which are ferromagnetically coupled. The spin-polarization of 2p electrons of nitrogen atoms is responsible for the induced magnetic moments. Neutral nitrogen vacancies at the (101) surface induce a zero magnetic moment. Neutral gallium vacancies at the (101) surface might lead to an antiferromagnetic state.     

GaN中与C和O有关的杂质能级第一性原理计算

用局域密度泛函线性丸盒轨道大型超原胞方法(32个原子),对纯纤锌矿结构的GaN用调节计算参数(如原子球与“空球”的占空比)在自洽条件下使Eg的计算值(323eV)接近实验值(35eV).然后以原子替代方式自洽计算杂质能级在Eg中的相对位置.模拟计算了六角结构GaN中自然缺陷以及与C和O有关的杂质能级位置,包括其复合物.计算结果表明,单个缺陷如镓空位VGa、氮空位VN、氧代替氮ON、炭代替氮CN、炭代替镓CGa等与已有的计算结果基本一致.计算结果表明杂质复合物会导致单个杂质能级位置的相对变化.计算了CNON,CGaCN,CNOV和CGaVGa,其中CNON分别具有深受主与浅施主的特征,是导致GaN黄光的一种可能的结构. 关键词： GaN 杂质能级 电子结构     

Theoretical study of vacancies and adatoms in white graphene

The stability of the B and N atomic vacancies and divacancies in an h-BN monolayer deformed by 2 and 4% along one of the axes has been investigated. It has been established that the N atomic vacancies are most stable; their concentration is insignificant and does not affect the properties of white graphene. The number of vacancies depends on the mobility of N and B atoms on the layer surface; therefore, the probability of recombination with the vacancies has been estimated. It has been revealed that the energy barrier for the migration of the B and N adatoms is about 0.23 and 1.23 eV, respectively. In view of such a low barrier for the B adatom, this type of adatoms will quite rapidly move over the surface and recombine with vacancies, in contrast to the N adatoms. Therefore, only nitrogen atom vacancies can exist in the h-BN monolayer grown by the methods, where the adatoms could possibly appear on the surface.     

Structure and electronic properties of native and defected gallium nitride nanotubes

Structure and electronic properties of GaN nanotubes (GaNNTs) are investigated by using ab initio density functional theory. By full optimization, the optimized structures (bond-lengths and angles between them) of zigzag GaNNTs (n,0) and armchair GaNNTs (n,n) (4<n<11) are calculated. The difference between nitrogen ring diameter and gallium ring diameter (buckling distance) and semiconducting energy gap in term of diameter for zigzag and armchair GaNNTs have also been calculated. We found that buckling distance decreases by increasing nanotube diameter. Furthermore, we have investigated the effects of nitrogen and gallium vacancies on structure and electronic properties of zigzag GaNNT (5,0) using spin dependent density functional theory. By calculating the formation energy, we found that N vacancy in GaNNT (5,0) is more favorable than Ga vacancy. The nitrogen vacancy in zigzag GaNNT induces a 1.0μB magnetization and makes a polarized structure. We have shown that in polarized GaNNT a flat band near the Fermi energy splits to occupied spin up and unoccupied spin down levels.     

Gallium nitride nanoparticle synthesis using nonthermal plasma with gallium vapor

Gallium nitride (GaN) nanoparticles are synthesized by the gallium particle trapping effect in a N₂ nonthermal plasma with metallic Ga vapor. A proposed method has an advantage of synthesized GaN nanoparticle purity because the gallium vapor from the inductively heated tungsten boat does not contain any impurity source. The synthesized particle size can be controlled by the amount of Ga vapor, which is adjusted using the plasma emission ratio of nitrogen to gallium, owing to the particle trapping effect. The synthesized nanoparticles are investigated by electron microscopy studies. High-resolution transmission electron microscopy (HRTEM) studies confirm that the synthesized GaN nanoparticles (10–40 nm) crystallize in a single-phase wurtzite structure. Room-temperature photoluminescence (PL) measurements indicate the band-edge emission of GaN at around 378 nm without yellow emission, which implies that the synthesized GaN nanoparticles have high crystallinity.     

Effects of simple vacancies and divacancies on the physical properties of metals

The effects of simple vacancies and divacancies on the electrical and thermal conductivities of metals are calculated. It is shown that, although the concentration of divacancies is usually less than that of simple vacancies, the changes caused in the kinetic coefficients by the two types of vacancies can be comparable.Translated from Izvestiya VUZ. Fizika, No. 10, pp. 88–93, October, 1969.     

Theoretical analysis of defect formation in GaN:Mg crystals

The method of quasi-chemical reactions was used to construct the diagrams of point-defect equilibrium in GaN and GaN:Mg at 1400 K. According to these diagrams, it is impossible to obtain GaN with hole conductivity in equilibrium conditions. The nitrogen vacancies are shown to be the main acceptor-compensating centers in GaN.     

Magnetic properties of Mn-doped GaN with defects: ab-initio calculations

According to first-principles density functional calculations,we have investigated the magnetic properties of Mn-doped GaN with defects,Ga 1-x-y V Gx Mn y N 1-z-t V Nz O t with Mn substituted at Ga sites,nitrogen vacancies V N,gallium vacancies V G and oxygen substituted at nitrogen sites.The magnetic interaction in Mn-doped GaN favours the ferromagnetic coupling via the double exchange mechanism.The ground state is found to be well described by a model based on a Mn 3+-d 5 in a high spin state coupled via a double exchange to a partially delocalized hole accommodated in the 2p states of neighbouring nitrogen ions.The effect of defects on ferromagnetic coupling is investigated.It is found that in the presence of donor defects,such as oxygen substituted at nitrogen sites,nitrogen vacancy antiferromagnetic interactions appear,while in the case of Ga vacancies,the interactions remain ferromagnetic;in the case of acceptor defects like Mg and Zn codoping,ferromagnetism is stabilized.The formation energies of these defects are computed.Furthermore,the half-metallic behaviours appear in some studied compounds.     

绿色GaP-LED中NH3掺杂的动力学

本文研究了NH3作为气相掺杂剂,在GaP-LED层中氮结合的动力学过程;分析讨论了影响外延层中氮浓度的诸因素.     

体心立方金属中空位迁移规律

本文在考虑空位浓度对空位迁移能的影响和双空位效应的情况下,给出了体心立方金属中空位流与空位浓度梯度之间的定量关系。并指出当空位浓度超过一个临界值时,空位将向其浓度大的地方迁移。本文所用方法也可用于其它金属。 关键词：     

Equilibrium concentration of vacancies and divacancies in binary ordering alloys with fcc-lattice

A calculation is made of equilibrium concentration of vacancies and divacancies in a binary ordering alloy with an fcc-lattice. It is shown that due to low concentration of both types of defects their formation occurs independently of each other. Unlike that of vacancies, the formation of divacancies in an ordered state is not affected by the changes in entropy caused by ordering. Due to this, we may introduce the bonding energy of divacancies in the alloys for a disordered state only, where it appears as a linear-quadratic function of composition. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 84–87, February, 2006.     

Nucleation of III nitride semiconductors in heteroepitaxy

The nucleation of III nitride semiconductors in heteroepitaxy is theoretically investigated using GaN nucleation on the AlN surface as an example. It is inferred that the mechanism of this process is determined by the temperature at the initial stage of the layer formation (T). At low temperatures (T<500°C), liquid gallium droplets appear and the chemical reaction between the Ga and N atoms results in the formation of GaN nuclei. At substrate temperatures T>650°C, there arise only GaN nuclei. It is revealed that the GaN nucleation is governed by the generalized diffusion coefficient of GaN, which is a combination of the diffusion coefficients for gallium and nitrogen atoms. It is shown that the generalized diffusion coefficient of GaN on the crystal surface increases by seven orders of magnitude as the growth temperature increases from 600 to 800°C. This is accompanied by a change in the growth mechanism of the III nitride semiconductor epitaxial layers.     

Ga空位对GaN:Gd体系磁性影响的第一性原理研究

采用基于密度泛函理论的第一性原理结合投影缀加平面波的方法,研究了GaN中Ga被稀土元素Gd替代以及与邻近N或Ga空位组成的缺陷复合体的晶格常数、磁矩、形成能以及电子结构等性质.结果发现,Gd掺杂GaN后禁带宽度变窄,由直接带隙半导体转为间接带隙半导体;单个Gd原子掺杂给体系引入大约7μB的磁矩;在Gd与Ga或N空位形成的缺陷复合体系中,N空位对引入磁矩贡献很小,大约0.1μB,Ga空位能引入约2μB的磁矩.随着Ga空位的增多,体系总磁矩增加,但增加量与Ga空位的位置分布密切相关.当Ga空位分布较为稀疏时,Gd单原子磁矩受影响较小,但当Ga空位距离较近且倾向于形成团簇时,Gd单原子磁矩明显增加,而且这种情况下空位形成能也最小.     

Theoretical study of the influence of vacancies on the electronic structure of a hexagonal boron nitride monolayer

The influence of boron and nitrogen vacancies and divacancies on the electronic structure of a hexagonal boron nitride h-BN monolayer is studied. In the presence of vacancies in the structure, the introduced states appear in the forbidden band. The position of an introduced state with respect to the upper occupied level and the lower vacant level depends on deformation. Calculations show that, depending on the defect type and the magnitude of the applied deformation, the introduced state can be both localized and not localized on atoms surrounding the defect. When the state is localized in the system, the inhomogeneous distribution of the spin density is observed, resulting in the appearance of the magnetic moment in the system.     

Defect equilibria for extended point defects,with application to nonstoichiometric ceria

The dependence of electronic conductivity and composition of ceria on oxygen pressure is described by equilibrium equations for a material containing oxygen vacancies, divacancies, cerium interstitials and polarons, where these defects are considered to include distorted zones of material. The analyses takes the extension of simple “point defects” into proper account, whereas earlier analyses have not. It is concluded that available data can be explained by polarons in equilibrium with isolated oxygen vacancies, but not with divacancies or interstitial cerium ions.     

Al2O3衬底无催化剂生长GaN纳米线及其光学性能

采用一种绿色的等离子增强化学气相沉积法,以Al2O3为衬底, Ga金属为镓源, N2为氮源,在不采用催化剂的情况下,成功制备获得了结晶质量良好的GaN纳米线.研究表明,生长温度可显著调控GaN纳米线的形貌,当反应温度为950℃时,生长出的GaN微米片为六边形;当反应温度为1000℃时,生长出了长度为10-20μm的超长GaN纳米线.随着反应时间增加, GaN纳米线的长度增加. GaN纳米线内部存在着压应力,应力大小为0.84 GPa.同时,也进一步讨论了GaN纳米线无催化剂生长机制. GaN纳米线光致发光结果显示, GaN纳米线缺陷较少,结晶质量良好,在360 nm处有一个较为尖锐的本征发光峰,可应用于紫外激光器等光电子器件.本研究结果将为新型光电器件低成本绿色制备提供一个可行的技术方案.     

Si基GaN外延层光致发光光谱与二次离子质谱的研究

报道了在Si基上用简便的真空反应法制备出GaN外延层．光致发光光谱测试结果表明不同的生长温度和退火工艺会对GaN外延层的发光特性产生影响,在1050℃下生长的GaN外延层的发光强度高于其他温度下生长的发光强度,退火可以使GaN外延层的发光强度增强．二次离子质谱(SIMS)测试结果表明外延层中Ga和N分布均匀,在表面处Ga发生了偏聚,同时外延层中还存在Si,O等杂质,这使得外延层中背景电子浓度高达1.7×10¹⁸/cm³. SIMS测试结果还表明,在外延生长前采用 关键词：     

Effects of annealing on the luminescent properties from defects formed in electron-irradiated GaN

The effects of annealing on the luminescence properties of electron-irradiated GaN were investigated by photoluminescence (PL), scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). Our results indicate that the yellow luminescence (YL) remains disappear after all annealing treatments and shows a non-linear dependence on the annealing temperature up to 800 °C. The annealing process can be divided into two main stages associated with irradiation defects. At annealing temperatures up to 600 °C, the behavior of YL can be attributed to the net effects of V_GaO_N complex formation caused by the migration of gallium vacancies (V_Ga) and V_GaO_N complex dissociation due to the disappearance of gallium vacancies. At annealing temperatures approaching 800 °C, the incorporation of carbon into the group-V sublattice becomes the dominant factor in the appearance of YL. In addition, experimental results of PL and SEM show that a small proportion of irradiation damage still exists in GaN after annealing at 800 °C.     

Mechanism and kinetics of early growth stages of a GaN film

The growth of GaN islands on the substrate surface covered with an AlN buffer layer is theoretically investigated at the stages of nucleation and Ostwald ripening in the temperature range 480–1000°C. The following inferences are made from analyzing the results obtained. (1) At temperatures T>650°C, the growth of islands is controlled by the chemical reaction of formation of GaN molecules around the periphery of the island surface. Islands nucleated at these temperatures are characterized by a large spread in their sizes. (2) At temperatures T<600°C, the island growth is governed by the surface diffusion of nitrogen atoms. Islands nucleated at these temperatures are virtually identical in size. (3) In the temperature range 600–650°C, the mechanism of island growth gradually changes over from the mechanism associated with the surface diffusion of nitrogen atoms with a large mean free path to the mechanism determined by the diffusion of gallium atoms with a smaller mean free path. The supersaturation, flux, and size distribution functions of GaN nuclei are calculated at different substrate temperatures. The phase diagrams describing the evolution in the phase composition of GaN islands with variations in temperature are constructed.