Recent progress of the native defects and p-type doping of zinc oxide

Zinc oxide（ZnO） is a compound semiconductor with a direct band gap and high exciton binding energy.The unique property,i.e.,high efficient light emission at ultraviolet band,makes ZnO potentially applied to the short-wavelength light emitting devices.However,efficient p-type doping is extremely hard for ZnO.Due to the wide band gap and low valence band energy,the self-compensation from donors and high ionization energy of acceptors are the two main problems hindering the enhancement of free hole concentration.Native defects in ZnO can be divided into donor-like and acceptorlike ones.The self-compensation has been found mainly to originate from zinc interstitial and oxygen vacancy related donors.While the acceptor-like defect,zinc vacancy,is thought to be linked to complex shallow acceptors in group-VA doped ZnO.Therefore,the understanding of the behaviors of the native defects is critical to the realization of high-efficient p-type conduction.Meanwhile,some novel ideas have been extensively proposed,like double-acceptor co-doping,acceptor doping in iso-valent element alloyed ZnO,etc.,and have opened new directions for p-type doping.Some of the approaches have been positively judged.In this article,we thus review the recent（2011-now） research progress of the native defects and p-type doping approaches globally.We hope to provide a comprehensive overview and describe a complete picture of the research status of the p-type doping in ZnO for the reference of the researchers in a similar area.

Impact of Native Defects in the High Dielectric Constant Oxide HfSiO_4 on MOS Device Performance

Native dejects in HfSiO4 are investigated by first principles calculations. Transition levels of native detects can be accurately described by employing the nonlocal HSE06 hybrid functional. This methodology overcomes the band gap problem in traditional functionals. By band alignments among the Si, GaAs and HfSiO4. we are able to determine the position of defect levels in Si and GaAs relative to the HfSiO4 band gap. We evaluate the. possibility of these defects acting as fixed charge. Native defects lead to the change of valence and conduction band offsets. Gate leakage current is evaluated by the band offset. In addition, we also investigate diffusions of native defects, and discuss how they affect the MOS device performance.

First-Principles Study on Native Defect Complexes in InN

We present first-principles calculations of the formation energy of different native defects and their complexes in wurtzite InN using density-functional theory and the pseudopotential plane-wave method. Our calculations are aimed in the three cases： N/In = 1, N/In 〉 1 （N-rich）, and N/In 〈 1 （In-rich）. Our results indicate that the antisite defect has the lowest formation energy under N/In = 1. The formation energy of nitrogen interstitial （nitrogen vacancy） defect is significantly low under the N-rich （In-rich） condition. Thus the antisite defect is an important defect if N/In = 1, and the nitrogen interstitial （nitrogen vacancy） defect is a vital defect under the N-rich （In-rich） condition. The atomic site relaxation around the nitrogen interstitial and vacancy is investigated. Our calculations show that the nitrogen vacancy cannot be observed although it is one of the most important defects in InN. Our results are confirmed by experiments.

First-principle study of native defects in CuScO_2 and CuYO_2

This paper studies the electronic structure and native defects in transparent conducting oxides CuScO2 and CuYO2 using the first-principle calculations. Some typical native copper-related and oxygen-related defects, such as vacancy, interstitials, and antisites in their relevant charge state are considered. The results of calculation show that, CuMO2（M = Sc, Y） is impossible to show n-type conductivity ability. It finds that copper vacancy and oxygen interstitial have relatively low formation energy and they are the relevant defects in CuScO2 and CuYO2. Copper vacancy is the most efficient acceptor, and under O-rich condition oxygen antisite also becomes important acceptor and plays an important role in p-type conductivity.

Evolution of native point defects in ZnO bulk probed by positron annihilation spectroscopy

This paper studies the evolution of native point defects with temperature in ZnO single crystals by positron lifetime and coincidence Doppler broadening （CDB） spectroscopy, combined with the calculated results of positron lifetime and electron momentum distribution. The calculated and experimental results of the positron lifetime in ZnO bulk ensure the presence of zinc monovacancy, and zinc monovacancy concentration begins to decrease above 600 ℃ annealing treatment. CDB is an effective method to distinguish the elemental species, here we combine this technique with calculated electron momentum distribution to determine the oxygen vacancies, which do not trap positrons due to their positive charge. The CDB spectra show that oxygen vacancies do not appear until 600℃ annealing treatment, and increase with the increase of annealing temperature. This study supports the idea that green luminescence has a close relation with oxygen vacancies.

Effect of native defects and laser-induced defects on multi-shot laser-induced damage in multilayer mirrors

The roles of laser-induced defects and native defects in multilayer mirrors under multi-shot irradiation condition are investigated. The HfO2/SiO2 dielectric mirrors are deposited by electron beam evaporation （EBE）. Laser damage testing is carried out on both the 1-on-1 and S-on-1 regimes using 355-nm pulsed laser at a duration of 8 ns. It is found that the single-shot laser-induced damage threshold （LIDT） is much higher than the multi-shot LIDT. In the multi-shot mode, the main factor influencing LIDT is the accumulation of irreversible laser-induced defects and native defects. The surface morphologies of the samples are observed by optical microscopy. Moreover, the number of laser-induced defects affects the damage probability of the samples. A correlative model based on critical conduction band （CB） electron density （ED） is presented to simulate the multi-shot damage behavior.

Electronic Structures of Wurtzite GaN with Ga and N Vacancies

The electronic band structures of wurtzite GaN with Ga and N vacancy defects are investigated by means of the first-principles total energy calculations in the neutral charge state. Our results show that the band structures can be significantly modified by the Ga and N vacancies in the GaN samples. Generally, the width of the valence band is reduced and the band gap is enlarged. The defect-induced bands can be introduced in the band gap of GMV due to the Ga and N vacancies. Moreover, the GaN with high density of N vacancies becomes an indirect gap semiconductor. Three defect bands due to Ga vacancy defects are created within the band gap and near the top of the valence band. In contrast, the N vacancies introduce four defect bands within the band gap. One is in the vicinity of the top of the valence band, and the others are near the bottom of the conduction band. The physical origin of the defect bands and modification of the band structures due to the Ga and N vacancies are analysed in depth.

N-type GaSb single crystals with high below-band gap transmission

Te-doped GaSb single crystals are studied by measuring Hall effect, infrared （IR） transmission and photoluminescence （PL） spectra. It is found that the n-type GaSb with IR transmittance can be obtained as high as 60% by the critical control of the Te-doping concentration and electrical compensation. The concentration of the native acceptor-associated defects is apparently low in the Te-doped GaSb compared with those in undoped and heavily Te-doped GaSb. The mechanism for the high IR transmittance is analyzed by considering the defect-involved optical absorption process.

Formation Energy of Native Point Defects in LaBr_3

Based on density function theory （DFT） and the local density approximation （LDA）, the formation energy and transition levels of native point defects in LaBr3 were calculated under Br-rich conditions. From the calculated results, the following conclusions have been obtained： ① The dominant defect type is the triply positive lanthanum interstitial under p-type conditions. ② The triply negative lanthanum vacancy plays the most important role in n-type LaBr3.③ Neutral and singly positive bromine antisites are more stable in the middle of the band gap. ④ The singly positive （negative） bromine antisite can be a potential com- pensation source in n-type （p-type） LaBr3. ⑤ All the transition levels in LaBr3 belong to deep levels. The optimized geometric structures of bromine interstitials and antisites show that there is no formation of Br-Br covalent bond.

High-quality ZnO growth, doping, and polarization effect

The authors have reported their recent progress in the research field of ZnO materials as well as the corresponding global advance. Recent results regarding（1） the development of high-quality epitaxy techniques,（2） the defect physics and the Te/N co-doping mechanism for p-type conduction, and（3） the design, realization,and properties of the ZnMgO/ZnO hetero-structures have been shown and discussed. A complete technology of the growth of high-quality ZnO epi-films and nano-crystals has been developed. The co-doping of N plus an isovalent element to oxygen has been found to be the most hopeful path to overcome the notorious p-type hurdle. High mobility electrons have been observed in low-dimensional structures utilizing the polarization of ZnMgO and ZnO.Very different properties as well as new physics of the electrons in 2DEG and 3DES have been found as compared to the electrons in the bulk.