Effect on nitrogen acceptor as Mg is alloyed into ZnO

Our Raman measurement indicates that the intensity of the peaks (510 and 645 cm(-1)) related to nitrogen concentration is enhanced in MgZnO compared with that in ZnO. Using first-principles band structure methods, we calculated the formation energy and transition energy level for nitrogen acceptor in ZnO and random MgxZn1-xO (with x=0.25) alloy. Our calculations show that the incorporation of nitrogen can be enhanced as Mg is alloyed into ZnO, which agrees with our experiments. The acceptor energy level deeper in the alloy ascribes to the downward shift of the valence-band maximum edge in the presence of magnesium. (c) 2008 American Institute of Physics.

Energy band alignment of SiO2/ZnO interface determined by x-ray photoelectron spectroscopy

Thin SiO2 interlayer is the key to improving the electroluminescence characteristics of light emitting diodes based on ZnO heterojunctions, but little is known of the band offsets of SiO2/ZnO. In this letter, energy band alignment of SiO2/ZnO interface was determined by x-ray photoelectron spectroscopy. The valence band offset Delta E-V of SiO2/ZnO interface is determined to be 0.93 +/- 0.15 eV. According to the relationship between the conduction band offset Delta E-C and the valence band offset Delta E-V Delta E-C=E-g(SiO2)-E-g(ZnO)-Delta E-V, and taking the room-temperature band-gaps of 9.0 and 3.37 eV for SiO2 and ZnO, respectively, a type-I band-energy alignment of SiO2/ZnO interface with a conduction band offset of 4.70 +/- 0.15 eV is found. The accurate determination of energy band alignment of SiO2/ZnO is helpful for designing of SiO2/ZnO hybrid devices and is also important for understanding their carrier transport properties. (C) 2009 American Institute of Physics. [DOI 10.1063/1.3204028]

Electronic structure and optical gain of truncated InAs1-xNx/GaAs quantum dots

The shape of truncated square-based pyramid quantum dots (QDs) is similar to that of real QDs in experiments. The electronic band structures and optical gain of InAs1-xNx/GaAs QDs are calculated by using the 10-band k.p model, and the strain is calculated by the valence force field (VFF) method. When the top part of the QD is truncated, greater truncation corresponds to a flatter shape of the QD. The truncation changes the strain distribution and the confinement in the z direction. A flatter QD has a greater C1-HH1 transition energy, greater transition matrix element, less detrimental effect of higher excited transition, and higher saturation gain and differential gain. The trade-off between these properties must be considered. From our results, a truncated QD with half of its top part removed has better overall performance. This can provide guidance to growing QDs in experiments in which the proper growing conditions can be controlled to achieve required properties. (C) 2009 Elsevier Ltd. All rights reserved.

High Polarization Single Mode Photonic Crystal Microlaser

Generally, dipole mode is a doubly degenerate mode. Theoretical calculations have indicated that the single dipole mode of two-dimensional photonic crystal single point defect cavity shows high polarization property. We present a structure with elongated lattice, which only supports a single y-dipole mode. With this structure we can eliminate the degeneracy, control the lasing action of the cavity and demonstrate the high polarization property of the single dipole mode. In our experiment, the polarization extinction ratio of the y-dipole mode is as high as 51 1.

Electronic structure and optical gain saturation of InAs1-xNx/GaAs quantum dots

The electronic band structures and optical gains of InAs1-xNx/GaAs pyramid quantum dots (QDs) are calculated using the ten-band k . p model and the valence force field method. The optical gains are calculated using the zero-dimensional optical gain formula with taking into consideration of both homogeneous and inhomogeneous broadenings due to the size fluctuation of quantum dots which follows a normal distribution. With the variation of QD sizes and nitrogen composition, it can be shown that the nitrogen composition and the strains can significantly affect the energy levels especially the conduction band which has repulsion interaction with nitrogen resonant state due to the band anticrossing interaction. It facilitates to achieve emission of longer wavelength (1.33 or 1.55 mu m) lasers for optical fiber communication system. For QD with higher nitrogen composition, it has longer emission wavelength and less detrimental effect of higher excited state transition, but nitrogen composition can affect the maximum gain depending on the factors of transition matrix element and the Fermi-Dirac distributions for electrons in the conduction bands and holes in the valence bands respectively. For larger QD, its maximum optical gain is greater at lower carrier density, but it is slowly surpassed by smaller QD as carrier concentration increases. Larger QD can reach its saturation gain faster, but this saturation gain is smaller than that of smaller QD. So the trade-off between longer wavelength, maximum optical, saturation gain, and differential gain must be considered to select the appropriate QD size according to the specific application requirement. (C) 2009 American Institute of Physics. [DOI 10.1063/1.3143025]

The bipolar doping of ZnS via native defects and external dopants

By employing first-principle total-energy calculations, a systematic study of the dopability of ZnS to be both n- and p-types compared with that of ZnO is carried out. We find that all the attempted acceptor dopants, group V substituting on the S lattice site and group I and IB on the Zn sites in ZnS, have lower ionization energies than the corresponding ones in ZnO. This can be accounted for by the fact that ZnS has relative higher valence band maximum than ZnO. Native ZnS is weak p-type under S-rich condition, as the abundant acceptor V-Zn has rather large ionization energy. Self-compensations by the formation of interstitial donors in group I and IB-doped p-type ZnS can be avoided when sample is prepared under S-rich condition. In terms of ionization energies, Li-Zn and N-S are the preferred acceptors in ZnS. Native n- type doping of ZnS is limited by the spontaneous formation of intrinsic V-Zn(2-); high efficient n-type doping with dopants is harder to achieve than in ZnO because of the readiness of forming native compensating centers and higher ionization energy of donors in ZnS. (C) 2009 American Institute of Physics. [DOI 10.1063/1.3103585]

Determination of wurtzite InN/cubic In2O3 heterojunction band offset by x-ray photoelectron spectroscopy

In2O3 is a promising partner of InN to form InN/In2O3 heterosystems. The valence band offset (VBO) of wurtzite InN/cubic In2O3 heterojunction is determined by x-ray photoemission spectroscopy. The valence band of In2O3 is found to be 1.47 +/- 0.11 eV below that of InN, and a type-I heterojunction with a conduction band offset (CBO) of 0.49-0.99 eV is found. The accurate determination of the VBO and CBO is important for use of InN/In2O3 based electronic devices.

Measurement of polar C-plane and nonpolar A-plane InN/ZnO heterojunctions band offsets by x-ray photoelectron spectroscopy

The valence band offsets of the wurtzite polar C-plane and nonpolar A-plane InN/ZnO heterojunctions are directly determined by x-ray photoelectron spectroscopy to be 1.76 +/- 0.2 eV and 2.20 +/- 0.2 eV. The heterojunctions form in the type-I straddling configuration with a conduction band offsets of 0.84 +/- 0.2 eV and 0.40 +/- 0.2 eV. The difference of valence band offsets of them mainly attributes to the spontaneous polarization effect. Our results show important face dependence for InN/ZnO heterojunctions, and the valence band offset of A-plane heterojunction is more close to the "intrinsic" valence band offset.

Room Temperature Ferromagnetism of Mn Implanted AlInN

Ferromagnetic properties of Mn-implanted wurtzite AlxIn1-xN/GaN thin films grown by metal organic chemical vapor deposition (MOCVD) were observed using a quantum design superconducting quantum interference device (SQUID) magnetometer. Hysteresis behavior with a reasonably high saturation magnetic moment at room temperature for all the samples was noted, Two optical thresholds were observed at 1.58 and 2.64 eV, which are attributed to internal transition (E-5 -> T-5(2)) of Mn3+ (d(4)) and hole emission from the neutral Mn acceptor level to the valence band respectively. Bound magnetic polaron formation is considered to be the origin of ferromagnetism in our samples. (c) 2009 The Japan Society of Applied Physics

Determination of MgO/AlN heterojunction band offsets by x-ray photoelectron spectroscopy

MgO is a promising gate dielectric and surface passivation film for GaN/AlGaN transistors, but little is known of the band offsets in the MgO/AlN system. X-ray photoelectron spectroscopy was used to measure the energy discontinuity in the valence band (Delta E-v) of MgO/AlN heterostructures. A value of Delta E-v=0.22 +/- 0.08 eV was obtained. Given the experimental band gap of 7.83 eV for MgO, a type-I heterojunction with a conduction band offset of similar to 1.45 eV is found. The accurate determination of the valence and conduction band offsets is important for use of III-N alloys based electronic devices.

Design of Narrow-Gap TiO2: A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity

To improve the photoelectrochemical activity of TiO2 for hydrogen production through water splitting, the band edges of TiO2 should be tailored to match with visible light absorption and the hydrogen or oxygen production levels. By analyzing the band structure of TiO2 and the chemical potentials of the dopants, we propose that the band edges of TiO2 can be modified by passivated codopants such as (Mo+C) to shift the valence band edge up significantly, while leaving the conduction band edge almost unchanged, thus satisfying the stringent requirements. The design principle for the band-edge modification should be applicable to other wide-band-gap semiconductors.

Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study

Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and p-type doping properties of (Zn, Mg, Be)O related random ternary and quaternary alloys. We show that the bowing parameters for ZnBeO and MgBeO alloys are large and dependent on composition. This is due to the size difference and chemical mismatch between Be and Zn(Mg) atoms. We also demonstrate that adding a small amount of Be into MgO reduces the band gap indicating that the bowing parameter is larger than the band-gap difference. We select an ideal N atom with lower p atomic energy level as dopant to perform p-type doping of ZnBeO and ZnMgBeO alloys. For N doped in ZnBeO alloy, we show that the acceptor transition energies become shallower as the number of the nearest neighbor Be atoms increases. This is thought to be because of the reduction of p-d repulsion. The N-O acceptor transition energies are deep in the ZnMgBeO quaternary alloy lattice-matched to GaN substrate due to the lower valence band maximum. These decrease slightly as there are more nearest neighbor Mg atoms surrounding the N dopant. The important natural valence band alignment between ZnO, MgO, BeO, ZnBeO, and ZnMgBeO quaternary alloy is also investigated.

Strain relaxation and band-gap tunability in ternary InxGa1-xN nanowires

The alloy formation enthalpy and band structure of InGaN nanowires were studied by a combined approach of the valence-force field model, Monte Carlo simulation, and density-functional theory (DFT). For both random and ground-state structures of the coherent InGaN alloy, the nanowire configuration was found to be more favorable for the strain relaxation than the bulk alloy. We proposed an analytical formula for computing the band gap of any InGaN nanowires based on the results from the screened exchange hybrid DFT calculations, which in turn reveals a better band-gap tunability in ternary InGaN nanowires than the bulk alloy.

A full spd tight-binding treatment for electronic bands of graphitic tubes

A tight-binding (TB) treatment with the inclusion of d orbitals is applied to the electronic structures of graphitic tubes. The results show that the high angular moment bases in TB scheme are necessary to account the severe curvature effect in ultra-thin single wall carbon nanotubes, especially for properly reproducing the band edge overlap behavior in (5, 0) tube, predicted by the existing ab initio calculations. In the large diameter limit, the participation of two synnmetry-allowed d bases provides a natural replication to the recent measured electronic dispersions of valence band of graphene when the strong anisotropy due to the two-dimensional planar hexagonal sheet structure is dealt with properly. In addition, the detailed relation between the two sets of quantum numbers of screw symmetry and that of zone folding is formulated in appendix. (C) 2008 Elsevier Ltd. All rights reserved.

p-type doping of GaInNAs quaternary alloys

Using the first-principles band-structure method, we investigate the p-type doping properties and band structural parameters of the random Ga1-xInxN1-yAsy quaternary alloys. We show that the Mg-Ga substitution is a better choice than ZnGa to realize the p-type doping because of the lower transition energy level and lower formation energy. The natural valence band alignment of GaAs and GaInNAs alloys is also calculated, and we find that the valence band maximum becomes higher with the increasing in composition. Therefore, we can tailor the band offset as desired which is helpful to confine the electrons effectively in optoelectronic devices. (C) 2008 Published by Elsevier B.V.