Origins of magnetism in transition metal doped Cul

Cupric iodide is a p-type semiconductor and has a large band gap. Doping of Mn, Co, and Ni are found to make gamma-CuI ferromagnetic ground state, while Cr-doped and Fe-doped CuI systems are stabilized in antiferromagnetic configurations. The origins of the magnetic ordering are demonstrated successfully by the phenomenological band coupling model based on d-d level repulsions between the dopant ions. Furthermore, using a molecular-orbital bonding model, the electronic structures of the doped CuI are well understood. According to Heisenberg model, high-T-C may be expected for CuI:Mn and CuI:Ni if there are no native defects or other impurities.

First-principles study of p-type transparent conductive oxides CuXO2 (X=Y, Sc, and Al)

Using first-principles methods we have calculated electronic structures, optical properties, and hole conductivities of CuXO2 (X=Y, Sc, and Al). We show that the direct optical band gaps of CuYO2 and CuScO2 are approximately equal to their fundamental band gaps and the conduction bands of them are localized. The direct optical band gaps of CuXO2 (X=Y, Sc, and Al) are 3.3, 3.6, and 3.2 eV, respectively, which are consistent with experimental values of 3.5, 3.7, and 3.5 eV. We find that the hole mobility along long lattice c is higher than that along other directions through calculating effective masses of the three oxides. By analyzing band offset we find that CuScO2 has the highest valence band maximum (VBM) among CuXO2 (X=Y, Sc, and Al). In addition, the approximate transitivity of band offset suggests that CuScO2 has a higher VBM than CuGaO2 and CuInO2 [Phys. Rev. Lett. 88, 066405 (2002)]. We conclude that CuScO2 has a higher p-type doping ability in terms of the doping limit rule. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2991157]

Enhanced electroluminescence intensity of InGaN/GaN multi-quantum-wells based on Mg-doped GaN annealed in O-2

InGaN/GaN multi-quantum-well blue (461 +/- 4 nm) light emitting diodes with higher electroluminescence intensity are obtained by postgrowth thermal annealing at 720 C in O-2-ambient. Based on our first-principle total-energy calculations, we conclude that besides dissociating the Mg-H complex by forming H2O, annealing in O-2 has another positive effect on the activation of acceptor Mg in GaN. Mg can be further activated by the formation of an impurity band above the valence band maximum of host GaN from the passivated Mg-Ga-O-N complex. Our calculated ionization energy for acceptor Mg in the passivated system is about 30 meV shallower than that in pure GaN, in good agreement with previous experimental measurement. Our model can explain that the enhanced electroluminescence intensity of InGaN/GaN MQWs based on Mg-doped p-type GaN is due to a decrease in the ionization energy of Mg acceptor with the presence of oxygen. (C) 2008 American Institute of Physics.

Electronic states of InAs/GaAs tyre-shape quantum ring

In the framework of the effective mass theory, this paper calculates the electron energy levels of an InAs/GaAs tyre-shape quantum ring (TSQR) by using the plane wave basis. The results show that the electron energy levels are sensitively dependent on the TSQR's section thickness d, and insensitively dependent on TSQR's section inner radius R-1 and TSQR's inner radius R-2. The model and results provide useful information for the design and fabrication of InAs/GaAs TSQRs.

First-principles study of defects in CuGaO2

Using the first-principles methods, we study the electronic structure, intrinsic and extrinsic defects doping in transparent conducting oxides CuGaO2. Intrinsic defects, acceptor-type and donor-type extrinsic defects in their relevant charge state are considered. The calculation result show that copper vacancy and oxygen interstitial are the relevant defects in CuGaO2. In addition, copper vacancy is the most efficient acceptor. Substituting Be for Ga is the prominent acceptor, and substituting Ca for Cu is the prominent donors in CuGaO2. Our calculation results are expected to be a guide for preparing n-type and p-type materials in CuGaO2.

Mg acceptor energy levels in AlxInyGa1-x-yN quaternary alloys: An approach to overcome the p-type doping bottleneck in nitrides

The Mg-Ga acceptor energy levels in GaN and random Al8In4Ga20N32 quaternary alloys are calculated using the first-principles band-structure method. We show that due to wave function localization, the MgGa acceptor energy level in the alloy is significantly lower than that of GaN, although the two materials have nearly identical band gaps. Our study demonstrates that forming AlxInyGa1-x-yN quaternary alloys can be a useful approach to lower acceptor ionization energy in the nitrides and thus provides an approach to overcome the p-type doping difficulty in the nitride system.

A ministop band in a single-defect photonic crystal waveguide based on silicon on insulator

This paper reports that a two-dimensional single-defect photonic crystal waveguide in the F-K direction with triangular lattice on a silicon-on-insulator substrate is fabricated by the combination of electron beam lithography and inductively coupled plasma etching. A ministop band (MSB) is observed by the measurement of transmission characteristics. It results from the coupling between the two modes with the same symmetry, which is analysed from the stimulated band diagram by the effective index and the two-dimensional plane wave expansion methods. The parameter working on the MSB is the ratio of the radius of air holes to the lattice constant, r/a. It is obtained that the critical r/a value determining the occurrence or disappearance of MSB is 0.36. When r/a is larger than or equal to 0.36, the MSB occurs. However, when r/a is smaller than 0.36, the MSB disappears.

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]

First principle study of Mg, Si and Mn co-doped GaN

Calculations of electronic structures and optical properties of Mg (or Si) and Mn co-doped GaN were carried out by means of first-principle plane-wave pesudopotential (PWP) based on density functional theory - The spin polarized impurity bands of deep energy levels were found for both systems. They are half metallic and suitable for spin injectors. Compared with GaN Mn, GaN Mn-Mg exhibits a significant increase in T-C 1 while the 1.3 eV absorption peak in GaN Mn disappears due to addition of Mg. In addition, a strong absorption peak due to T-4(1) (F) -> T-4(2) (F) transition of Mn4+ were observed near 1.1 eV. Nevertheless, GaN Mn-Si failed to show increase of T-C, and the absorption peak was not observed at the low energy side.

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.

Electronic structure and optical property of semiconductor nanocrystallites

Semiconductor nanostructures show many special physical properties associated with quantum confinement effects, and have many applications in the opto-electronic and microelectronic fields. However, it is difficult to calculate their electronic states by the ordinary plane wave or linear combination of atomic orbital methods. In this paper, we review some of our works in this field, including semiconductor clusters, self-assembled quantum dots, and diluted magnetic semiconductor quantum dots. In semiconductor clusters we introduce energy bands and effective-mass Hamiltonian of wurtzite structure semiconductors, electronic structures and optical properties of spherical clusters, ellipsoidal clusters, and nanowires. In self-assembled quantum dots we introduce electronic structures and transport properties of quantum rings and quantum dots, and resonant tunneling of 3-dimensional quantum dots. In diluted magnetic semiconductor quantum dots we introduce magnetic-optical properties, and magnetic field tuning of the effective g factor in a diluted magnetic semiconductor quantum dot. (C) 2004 Elsevier B.V. All rights reserved.

A photonic crystal waveguide with silicon on insulator in the near-infrared band

A two-dimensional (2D) photonic crystal waveguide in the Gamma-K direction with triangular lattice on a silicon-on insulator (SOI) substrate in the near-infrared band is fabricated by the combination of electron beam lithography and inductively coupled plasma etching. Its transmission characteristics are analysed from the stimulated band diagram by the effective index and the 2D plane wave expansion (PWE) methods. In the experiment, the transmission band edge in a longer wavelength of the photonic crystal waveguide is about 1590 nm, which is in good qualitative agreement with the simulated value. However, there is a disagreement between the experimental and the simulated results when the wavelength ranges from 1607 to 1630 nm, which can be considered as due to the unpolarized source used in the transmission measurement.

Binding energy of a hydrogenic donor impurity in a rectangular parallelepiped-shaped quantum dot: Quantum confinement and Stark effects

We calculate the binding energy of a hydrogenic donor impurity in a rectangular parallelepiped-shaped quantum dot (QD) in the framework of effective-mass envelope-function theory using the plane wave basis. The variation of the binding energy with edge length, position of the impurity, and external electric field is studied in detail. A finite potential model is adopted in our calculations. Compared with the infinite potential model [C. I. Mendoza , Phys. Rev. B 71, 075330 (2005)], the following results are found: (1) if the impurity is located in the interior of the QD, our results give a smaller binding energy than the infinite potential model; (2) the binding energies are more sensitively dependent on the applied electric field in the finite potential model; (3) the infinite potential model cannot give correct results for a small QD edge length for any location of the impurity in the QD; (4) some degeneracy is lifted when the dot is no longer cubic. (C) 2007 American Institute of Physics.

Electronic Properties of Nonstoichiometric PbSe Quantum Dots from First Principles

One-Hundred Talent Plan of the Chinese Academy of Sciences；National Science Fund for Distinguished Young Scholars 60925016；National High Technology Research and Development program of China 2009AA034101

Dipole mode photonic crystal point defect laser on InGaAsP/InP

In this paper, we focus on the dipole mode of the two-dimensional (2D) photonic crystal (PC) single point defect cavity (SPDC) lasers and we report the fabrication and characterization of 2D PC SPDC lasers with the structure of adjusted innermost air holes. The photonic band and cavity Q factors are simulated by means of plane wave expansion (PWE) and finite-difference time-domain (FDTD), respectively. In order to improve the optical confinement of the SPDC, the diameter of the innermost holes was adjusted. Different lasing performances are observed experimentally. The experimental results agree with the theoretical prediction very well. (c) 2006 Elsevier B.V. All rights reserved.