Effect of Rapid Thermal Annealing on the Formation of In-N Clusters in Strained InGaNAs

A model for the effect of rapid thermal annealing on the formation of In-N clusters in strained GalnNAs is developed according to thermodynamics. In the model, the lowest annealing temperature influencing the redistribution of atoms is introduced. The average variation of energy for formation per In-N bond is obtained by fitting the experimental values. Using the present model, we calculate the average number of nearest-neighbor In atoms per N atom after annealing. The obtained results are compared with the experiment. The qualitative analysis and quantitative analysis are in good agreement with each other. The model is helpful to explain the essence of the blueshift caused by annealing.     

Spatial correlations in GaInAsN alloys and their effects on band-gap enhancement and electron localization

In contrast to pseudobinary alloys, the relative number of bonds in quaternary alloys cannot be determined uniquely from the composition. Indeed, we do not know if the Ga0.5In0.5As0.5N0.5 alloy should be thought of as InAs+GaN or as InN+GaAs. We study the distribution of bonds using Monte Carlo simulation and find that the number of In-N and Ga-As bonds increases relative to random alloys. This quaternary-unique short range order affects the band structure: we calculate a blueshift of the band gap and predict the emergence of a broadband tail of localized states around the conduction band minimum.     

A model for the band gap energy of the N-rich GaN1−xAsx (0<x≤0.07) and the As-rich GaN1−xAsx (0.95≤x≤1)

In this paper, a model for the band gap energy of the N-rich GaNAs (0<x≤0.07) and the As-rich GaNAs (0.95<x≤1) is developed. For the N-rich GaNAs, The parameters describing the variation of the CBM and the VBM in the N-rich GaNAs are obtained by fitting the experimental data. For the As-rich GaNAs, the parameters in the model are obtained by fitting the experimental data of the band gap energy. It is found that the band gap evolution of the N-rich energy is different from that of the As-rich band gap energy. The model may be used to calculate the band gap energy of other dilute group III-N–V nitrides.     

Density functional investigation of structural, electronic and optical properties of Ge-doped ZnO

Recent experiments reported fascinating phenomenon of photoluminescence (PL) blueshift in Ge-doped ZnO. To understand it, we examined the structural, electronic and optical properties of Ge-doped ZnO (ZnO:Ge) systematically by means of density functional theory calculations. Our results show that Ge atoms tend to cluster in heavily doped ZnO. Ge clusters can limit the conductivity of doped ZnO but reinforce the near-band-edge emission. The substitutional Ge for Zn leads to Fermi level pinning in the conduction band, which indicates Ge-doped ZnO is of n-type conductivity character. It is found that the delocalized Ge 4s states hybridize with conduction band bottom, and is dominant in the region near the Fermi level, suggesting that Ge-4s states provides major free carriers in ZnO:Ge crystal. The observed blueshift of PL in Ge-doped ZnO originates from the electron transition energy from the valence band to the empty levels above Fermi level larger than the gap of undoped ZnO. The electron transition between the gap states induced by oxygen vacancy and conduction band minimum may be the origin of the new PL peak at 590 nm.     

In-N共掺杂ZnO第一性原理计算

采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法计算了纤锌矿ZnO,N掺杂和In-N共掺杂ZnO晶体的电子结构,分析了N掺杂和In-N共掺杂ZnO晶体的能带结构、电子态密度、差分电荷分布以及H原子对In-N共掺杂ZnO的影响.计算结果表明：N掺杂ZnO在能隙中引入了深受主能级,载流子(空穴)局域于价带顶附近.而加入激活施主In的In-N共掺杂ZnO,受主能级向低能方向移动,形成了浅受主能级.同时,受主能级带变宽、非局域化特征明显、提高了掺杂浓度和系统的稳定性.文章的结论与实验结果相符,从而为实 关键词： 密度泛函理论(DFT) 第一性原理 N掺杂ZnO In-N共掺杂ZnO     

(BN)25团簇的结构与性能

采用密度泛函理论的杂化密度泛函（B3LYP）方法,在6-31G （d）基组水平上,对（BN）₂₅团簇进行结构优化和频率计算,得到基态构型,并对其稳定性、自然键轨道（NBO）、振动光谱和NICS进行计算.结果表明：（BN）₂₅团簇的能隙值较高,具有良好的化学稳定性;B原子和N原子的内部及原子之间都会发生s、p轨道杂化,原子之间有少量电荷转移;（BN）₂₅团簇的红外光谱和拉曼光谱都有较多振动峰;（BN）₂₅团簇具有芳香性.     

不同构型(In,Al)GaN合金发光机理的第一性原理研究

基于第一性原理的密度泛函理论,研究了纤锌矿（In,Al）GaN合金的4种构型（均匀、短链、小团簇、团簇-链共存模型）的电子结构和发光微观机理。结果表明,在InGaN合金中,短In-N-链和小In-N团簇都局域电子在价带顶（VBM）态。当小团簇与短链共存时,前者局域电子的能力明显强于后者,是辐射复合发光中心。然而,在AlGaN合金中,电子在VBM态的局域受短Al-N链和小Al-N团簇的影响并不显著。合金微观结构的不同会引起电子局域的改变,从而影响材料的发光性能,并对带隙和弯曲系数有重要影响。     

Blueshifts of emission energy from InAs quantum dots in GaAs matrix due to narrowed interdot spacing: a token of the integrity of a nanostructure

The shifts of emission energy from InAs quantum dots (QDs) in the GaAs matrix due to change in the QD stacking period have been numerically analyzed by investigating the strain modified shifts of band edges. Narrower stacking results in a blueshift of emission energy from direct band gap transition provided the QD spacing is wide enough to avoid electronic coupling. Through a comparison with existing experimental results in the literature, processing methods and variables that have benefits in achieving a blueshift have been inferred. A blueshift through decreased QD spacing has been proposed as a token of the integrity of a processed QD nanostructure . PACS 68.65.+g; 78.66.Fd     

第一性原理研究In,N共掺杂SnO2材料的光电性质

采用全电势线性缀加平面波(FP-LAPW)的方法,基于密度泛函理论第一性原理结合广义梯度近似(GGA),运用Wien2k软件计算了In, N两种元素共掺杂SnO₂材料的电子态密度和光学性质. 研究表明,共掺杂结构在自旋向下和向上两方向上都出现细的局域能级,两者态密度分布不对称;带隙内自旋向下方向上产生局域能级,共掺化合物表现出半金属性;能带结构显示两种共掺杂化合物仍为直接禁带半导体,价带顶随着N浓度的增加发生向低能方向移动,带隙明显增宽;共掺下的介电函数虚部主介电峰只在8.58 eV 关键词： 电子结构 态密度 能带结构 光学性质     

Cd掺杂纤锌矿ZnO电子结构的第一性原理研究

采用密度泛函理论结合投影缀加波方法，对掺杂Cd导致ZnO禁带宽度下降的机理进行了研究. 通过对掺杂前后电子能带结构，态密度以及分态密度的计算和比较，发现Cd_xZn_1-xO价带顶端(VBM)始终由O-2p占据；而导带顶端(CBM)则由Cd-5s与Zn-4s杂化轨道控制. 随着掺杂浓度的增加，决定带隙宽度的CBM的位置下降，同时VBM的位置上升，从而导致了带隙的变窄，出现了红移现象. 此外，Cd掺杂会使晶胞发生膨胀，这种张应变也是导致Cd     

Cd掺杂纤锌矿ZnO电子结构的第一性原理研究

采用密度泛函理论结合投影缀加波方法,对掺杂Cd导致ZnO禁带宽度下降的机理进行了研究. 通过对掺杂前后电子能带结构,态密度以及分态密度的计算和比较,发现Cd_xZn_1-xO价带顶端(VBM)始终由O-2p占据;而导带顶端(CBM)则由Cd-5s与Zn-4s杂化轨道控制. 随着掺杂浓度的增加,决定带隙宽度的CBM的位置下降,同时VBM的位置上升,从而导致了带隙的变窄,出现了红移现象. 此外,Cd掺杂会使晶胞发生膨胀,这种张应变也是导致Cd 关键词： 密度泛函理论 电子结构 Cd掺杂ZnO     

Landau quantization effects in the charge-density-wave system (Per)2M(mnt)2 (where M = Au and Pt)

A finite transfer integral t(a) orthogonal to the conducting chains of a highly one-dimensional metal gives rise to empty and filled bands that simulate an indirect-gap semiconductor upon formation of a charge-density wave (CDW). In contrast to semiconductors such as Ge and Si with band gaps approximately 1 eV, the CDW system possesses an indirect gap with a greatly reduced energy scale, enabling moderate laboratory magnetic fields to have a major effect. The consequent variation of the thermodynamic gap with magnetic field due to Zeeman splitting and Landau quantization enables the electronic band structure parameters (transfer integrals, Fermi velocity) to be determined accurately. These parameters reveal the orbital quantization limit to be reached at approximately 20 T in (Per)2M(mnt)(2) salts, making them highly unlikely candidates for a recently proposed cascade of field-induced CDW states.     

Modulating the properties of monolayer C_2N: A promising metal-free photocatalyst for water splitting

Photocatalytic water splitting has gained increasing attention, since it utilizes renewable resources, such as water and solar energy, to produce hydrogen. Using the first-principles density functional theory, we investigate the properties of the single layer C_2N which was successfully synthesized. We reveal that monolayer C_2N has a substantial direct band gap of 2.45 eV. To regulate its band gap, four different nonmetal elements(B, O, P, and S) on the cation and anion sites are considered. Among them, B-doped N site is the most effective one, with the lowest formation energy and a band gap of 2.01 eV. P-doped N site is the next, with a band gap of 2.08 eV, though its formation energy is higher. The band alignments with respect to the water redox levels show that, for these two dopings, the thermodynamic criterion for the overall water splitting is satisfied. We therefore predict that B-or P-doped C_2N, with an appropriate band gap and an optimal band-edge position, would be a promising photocatalyst for visible-light water splitting.     

Exploring the electronic structure of Pb2+ ions containing material Pb16(OH)16(NO3)16

A theoretical band structure calculation for lead nitrate hydroxide Pb₁₆(OH)₁₆(NO₃)₁₆ single crystal was performed based on the experimental crystallographic data obtained by Chang et al. Calculations exhibit that the conduction band minimum (CBM) is situated at Γ the center of the Brillouin zone (BZ) while the valence band maximum (VBM) is located between Γ and Y points of the BZ, resulting in an indirect energy band gap of about 3.70 eV in close agreement to the measured one (3.78 eV). The angular momentum resolved projected density of states reveals the existence of the strong hybridization between the orbitals and the VBM is originated from Pb-6s/6p and O-2p orbitals while the CBM from N-2p and Pb-6p orbitals. The calculated valence electronic charge density distribution explore the bond characters and the dominancy of the covalent bonding between Pb–O of PbO_n ployhedra and N–O of [NO₃]⁻ triangle. The calculated bond lengths and angles show good agreement with the experimental data.     

Some optical properties of (ZnS)−(GaP) alloys and their interpretation

Optical measurements on the single crystals of the pseudobinary (ZnS)?(GaP) alloy were carried out. The band gap energy decreased more rapidly with increase in GaP concentration than that reported previously. The analysis of the absorption spectra for the crystals of up to 70 mole % GaP indicated a direct transition characteristic, and that the band gap becomes nearly equal to that of pure GaP at about 30 mole % GaP. The photoluminescence spectra observed at liquid nitrogen temperature could first be resolved into three kinds of emission band with Gaussian distribution. The peak energy of these bands were found to be independent of the band gap variation. Thus the observed peak energy shift with alloy composition was attributed to the variation of the emission intensity of each band. The band gap shrinkage and the origin of the photoluminescence spectra on the basis of a molecular orbital method were discussed.     

Na掺杂反式聚乙炔中的孤子晶格的能谱与电子束缚态

从离散的ＳＳＨ模型出发，考虑了链内的电子相互作用，以及由杂质和周围链上的荷电孤子产生的库仑势的影响，探讨了各种掺杂浓度的反式聚乙炔中孤子晶格的能谱与电子束缚态。计算结果表明：在孤子晶格的能谱中，在价带底有两条定域能级，在导带顶存在着多个电子束缚态，随掺杂浓度的升高，束缚态的局域性减弱，禁带中的孤子能级形成孤子能带。当掺杂浓度高达１６．６７％时，所有的电子束缚态都消失，转变为扩展态。孤子晶格的禁带宽度随着掺杂浓度的增加而增大，最高占据态与导带底之间的能隙则随之逐渐减小。孤子能带底与价带顶之间的能隙在临界浓度附近有一极大值。还讨论了电子－电子相互作用对孤子晶格能谱的影响。 关键词：     

First principle study of nitrogen vacancy in aluminium nitride

In the framework of density functional theory, using the plane-wave pseudopotential method, the nitrogen vacancy ($V_{\rm N})$ in both wurtzite and zinc-blende AlN is studied by the supercell approach. The atom configuration, density of states, and formation energies of various charge states are calculated. Two defect states are introduced by the defect, which are a doubly occupied single state above the valance band maximum (VBM) and a singly occupied triple state below the conduction band minimum (CBM) for wurtzite AlN and above the CBM for zinc-blende AlN. So $V_{\rm N}$ acts as a deep donor in wurtzite AlN and a shallow donor in zinc-blende AlN. A thermodynamic transition level $E({3 + } \mathord{\left/ {\vphantom {{3 + } + }} \right. \kern-\nulldelimiterspace} + )$ with very low formation energy appears at 0.7 and 0.6eV above the VBM in wurtzite and zinc-blende structure respectively, which may have a wide shift to the low energy side if atoms surrounding the defect are not fully relaxed. Several other transition levels appear in the upper part of the bandgap. The number of these levels decreases with the structure relaxation. However, these levels are unimportant to AlN properties because of their high formation energy.     

Negative band gaps in dilute InNxSb1-x alloys

A thin layer of InNSb has been fabricated by low energy nitrogen implantation in the near-surface region of InSb. X-ray photoelectron spectroscopy indicates that nitrogen occupies approximately 6% of the anion lattice sites. High-resolution electron-energy-loss spectroscopy of the conduction band electron plasma reveals the absence of a depletion layer for this alloy, thus indicating that the Fermi level is located below the valence band maximum (VBM). The plasma frequency for this alloy combined with the semiconductor statistics indicates that the Fermi level is located above the conduction band minimum (CBM). Consequently, the CBM is located below the VBM, indicating a negative band gap material has been formed. These measurements are consistent with k.p calculations for InN0.06Sb0.94 that predict a semimetallic band structure.     

Co,N共掺杂锐钛矿相TiO2电子结构和光学性质的第一性原理研究

二氧化钛（TiO₂）作为一种性能优良的光催化剂已经被广泛地研究和使用.本研究中利用了第一性原理和GGA+U方法,对锐钛矿结构TiO₂晶体三种可能的（Co,N）共掺杂体系的几何结构、形成能、电子结构和光吸收系数进行了研究,并与单掺杂（Co/N）体系进行了对比.结果表明,在三种共掺杂TiO₂中,Co与N相邻时晶格畸变最小,但掺杂原子周围晶格畸变较大;同时,较低的形成能表明此种共掺杂结构最容易形成;此外,因为C0与N成键,其杂质能级的数目与能量较其他共掺杂结构有较大差异.（Co,N）共掺杂体系与未掺杂TiO₂的相比,其禁带宽度较小,禁带中存在杂质能级,因此其吸收边红移,在可见光波段有较好的光吸收能力.故（Co,N）共掺杂可以很好地提升锐钛矿型TiO₂在可见光波段的光催化性能.