Formation energies and electronic structures of native point defects in potassium dihydrogen phosphate

The formation energies and the equilibrium concentration of vacancies, interstitial H, K, P, O and antisite structural defects with P and K in KH2PO4 （KDP） crystals are investigated by ab initio total-energy calculations. The formation energy of interstitial H is calculated to be about 2.06 eV and we suggest that it may be the dominant defect in KDP crystal. The formation energy of an O vacancy （5.25 eV） is much higher than that of interstitial O （0.60 eV）. Optical absorption centres can be induced by defects of O vacancies, interstitial O and interstitial H. We suggest that these defects may be responsible for the lowering of the damage threshold of the KDP. A K vacancy defect may increase the ionic conductivity and therefore the laser-induced damage threshold decreases.

First-principles study of stability of point defects and their effects on electronic properties of GaAs/AlGaAs superlattice

When the GaAs/AlGaAs superlattice-based devices are used under irradiation environments, point defects may be created and ultimately deteriorate their electronic and transport properties. Thus, understanding the properties of point defects like vacancies and interstitials is essential for the successful application of semiconductor materials. In the present study, first-principles calculations are carried out to explore the stability of point defects in GaAs/Al_(0.5)Ga_(0.5)As superlattice and their effects on electronic properties. The results show that the interstitial defects and Frenkel pair defects are relatively difficult to form, while the antisite defects are favorably created generally. Besides, the existence of point defects generally modifies the electronic structure of GaAs/Al_(0.5)Ga_(0.5)As superlattice significantly, and most of the defective SL structures possess metallic characteristics. Considering the stability of point defects and carrier mobility of defective states,we propose an effective strategy that AlAs, GaAs, and AlGaantisite defects are introduced to improve the hole or electron mobility of GaAs/Al_(0.5)Ga_(0.5)As superlattice. The obtained results will contribute to the understanding of the radiation damage effects of the GaAs/AlGaAs superlattice, and provide a guidance for designing highly stable and durable semiconductor superlattice-based electronics and optoelectronics for extreme environment applications.

Study of Dielectric and Mechanical Spectra on Point Defects and Phase Transition in Ferroelectric Ceramics

Ferroelectric materials have enormous potential applications in advanced techniques. However, there are still many problems in its practical application. Dielectric and mechanical (internal friction) measurements are very sensitive to phase transitions, relaxation process of point defects, domain walls and their mobility, which have severe effect on ferroelectric properties. These make them become very good means to investigate substantial information on structural features and to explore the fundamental principles in ferroelectric materials and their applications. In this paper, the dielectric and internal friction measurement were used to investigate the behaviors for point defects and phase transition in ferroelectric ceramics such as Bi_ 4-x La_ x Ti_ 3 O_ 12 , Bi_ 4 Ti_ 3-y Nb_ y O_ 12 , SrBi_ 2 Ti_ 2 O_ 9 , PbZr_ x Ti_ 1-x O_ 3 ,_ PMN-PT. They were used to clarify the mechanism for some ferroelectric behaviors.

Different Thermal Stabilities of Cation Point Defects in LaAlO_3 Bulk and Films

Using the first-principles method, we investigate the thermal stability of cation point defects in LaAlO3 bulk and films. The calculated densities of states indicate that cation vacancies and antisites act as acceptors. The formation energies show that cation vacancies are energetically favorable in bulk LaAIO3 under O-rich conditions, while the AILa antisites are stable in reducing atmosphere. However, the same behavior does not appear in the case of LaAlO3 films. For LaO-terminated LaAlOa fihns, La or AI vacancies remain energetically favorable under O-rich and O-deficient conditions. For an AlO2-terminated surface, under O-rich condition the La interstitial atom is repelled from the outmost layer after optimization, which releases more stress leading to the decrease of total energy of the system. An AI interstitial atom has a smaller radius so that it can stay in distorted films and becomes more stable under O-deficient conditions, and the Al interstitial atoms can be another possible carrier source contribution to the conductivity of n-type interface under an ultrahigh vacuum. La and Al antisites have similar formation energy regardless of oxygen pressure. The results would be helpful to understand the defect structures of LaAlOa-related materials.

Influence of monovalent Bi^+doping on real composition,point defects,and photoluminescence in TlCdCl3 and TlCdI3 single crystals

The structural features and real compositions with point defects of Bi+-doped TlCdCl_3 and TlCdI_3 single crystals, grown by the Bridgman-Stockbarger technique, are first studied using the X-ray diffraction, X-ray synchrotron radiation, and EXAFS/XANES spectroscopy. In the structures of Bi^+-doped TlCdCl_3 and TlCdI_3 crystals, the Cd, Cl, and I sites are found to be defect-free. The vacancies in the Tl sites and interstitial Bi atoms located in the vicinity of the Tl sites are detected in the structures of both samples. In the Bi^+-doped TlCdCl_3, the presence of a small amount of Bi^+ ions in the Tl^+ sites is possible. The correlation between photoluminescence bands and point defects in the refined structures are determined. Photoluminescence spectra and decay kinetics of the Bi+-doped TlCdCl_3 and TlCdI_3 demonstrate that they are attractive materials for potential applications in photonics.

A review on the effects of TiO_(2) surface point defects on CO_(2) photoreduction with H_(2)O

Photocatalytic reduction of CO_(2) with water by photocatalysts such as TiO_(2) to produce solar fuels is an attractive approach to alleviate the environmental influences of greenhouse gases and in the meantime produce valuable carbon-neutral fuels.Among the materials properties that affect catalytic activity of CO_(2) photoreduction,the point defect on TiO_(2) is one of the most important but not frequently addressed and well understood in the literature.In this review,we have examined the major influences of TiO_(2) point defects on CO_(2)photoreduction with H_(2)O,by changing the catalysts'gas adsorption capabilities,optical properties,and electronic structures.In addition,the performances of various defective TiO_(2) toward CO_(2) photoreduction are summarized and compared in terms of productivity,selectivity,and stability.We hope this review can contribute to understanding the mechanism of CO_(2) photoreduction on defective TiO_(2) and provide insights to the design of highly efficient defect-rich TiO_(2) to boost the CO_(2) utilization.

Point defects in L1_0 FePt studied by molecular dynamics simulations based on an analytic bond-order potential

The point defects and their related physical properties in L10 FePt are investigated by molecular dynamics simulations based on an analytic bond-order potential. The calculated results agree well with the experimental value, indicating that the analytic bond-order potential is suitable to describe the structural properties and surface energies of the FePt alloy in the L10 phase. However, the calculated vacancy formation energy of an Fe atom is higher than that of a Pt atom, which disagrees with some other previously calculated results. This result indicates that the analytic bond-order potential is unable to describe the related point defect properties. The analytic bond-order potential needs to be modified in order to study these defect properties of an FePt alloy.

Bonding Character and Formation Energy of Point Defects of He and Vacancy on (001) Surface of bcc Iron by First Principle Calculations

The structure and energy of He impurities and vacancy on （001） surface of bcc iron are investigated by an ab initio method. Three cases for stabilities of a He atom at the surface are found： some of He atoms at surface atomic layers （SAL） relax into vacuum gap; some of surface He atoms at octahedral interstitial site relax into more stable tetrahedral interstitial site; some of surface He atoms still stay at tetrahedral interstitial site. The un-stability of the He atom at the surface system can be explained by deformation mechanism of charge densities and electronic densities of states. It is found that formation energy of the point defects from the topmost SAL to bulk-like atomic layer increase gradually, for example, the formation energies of a monovacancy at the first five topmost SALs are equal to 0.33, 1.56, 2.04, 2.02 and 2.11 eV, respectively. The magnetic moments of Fe atoms in the surface atomic layers are also calculated.

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.

Calculation studies on point defects in perovskite solar cells

The close-to-optimal band gap,large absorption coefficient,low manufacturing cost and rapid increase in power conversion efficiency make the organic-inorganic hybrid halide（CH3NH3PbI3）and related perovskite solar cells very promising for commercialization.The properties of point defects in the absorber layer semiconductors have important influence on the photovoltaic performance of solar cells,so the investigation on the defect properties in the perovskite semiconductors is necessary for the optimization of their photovoltaic performance.In this work,we give a brief review to the first-principles calculation studies on the defect properties in a series of perovskite semiconductors,including the organic-inorganic hybrid perovskites and inorganic halide perovskites.Experimental identification of these point defects and characterization of their properties are called for.

Effect of grain size on gas bubble evolution in nuclear fuel:Phase-field investigations

Numerous irradiation-induced gas bubbles are created in the nuclear fuel during irradiation, leading to the change of microstructure and the degradation of mechanical and thermal properties. The grain size of fuel is one of the important factors affecting bubble evolution. In current study, we first predict the thermodynamic behaviors of point defects as well as the interplay between vacancy and gas atom in both UO_(2) and U_(3)Si_(2) according to ab initio approach. Then, we establish the irradiation-induced bubble phase-field model to investigate the formation and evolution of intra-and inter-granular gas bubbles. The effects of fission rate and temperature on the evolutions of bubble morphologies in UO_(2) and U_(3)Si_(2) have been revealed. Especially, a comparison of porosities under different grain sizes is examined and analyzed. To understand the thermal conductivity as functions of grain size and porosity, the heat transfer capability of U_(3)Si_(2) is evaluated.

Comprehensive, in operando, and correlative investigation of defects and their impact on device performance

Despite the long history of research that has focused on the role of defects on device performance, the studies have not always been fruitful. A major reason is because these defect studies have typically been conducted in a parallel mode wherein the semiconductor wafer was divided into multiple pieces for separate optical and structural characterization, as well as device fabrication and evaluation. The major limitation of this approach was that either the defect being investigated by structural characterization techniques was not the same defect that was affecting the device performance or else the defect was not characterized under normal device operating conditions. In this review, we describe a more comprehensive approach to defect study, namely a series mode, using an array of spatially-resolved optical, electrical, and structural characterization techniques, all at the individual defect level but applied sequentially on a fabricated device. This novel sequential approach enables definitive answers to key questions, such as:(ⅰ) how do individual defects affect device performance?(ⅱ) how does the impact depend on the device operation conditions?(ⅲ) how does the impact vary from one defect to another? Implementation of this different approach is illustrated by the study of individual threading dislocation defects in GaAs solar cells. Additionally,we briefly describe a 3-D Raman thermometry method that can also be used for investigating the roles of defects in high power devices and device failure mechanisms.

Charge-balanced codoping enables exceeding doping limit and ultralow thermal conductivity

Materials with low thermal conductivity are applied extensively in energy management,and breaking the amorphous limits of thermal conductivity to solids has attracted widespread attention from scientists.Doping is a common strategy for achieving low thermal conductivity that can offer abundant scattering centers in which heavier dopants always result in lower phonon group velocities and lower thermal conductivities.However,the amount of equivalent heavyatom single dopant available is limited.Unfortunately,nonequivalent heavy dopants have finite solubility because of charge imbalance.Here,we propose a charge balance strategy for SnS by substituting Sn2+with Ag^(+)and heavy Bi^(3+),improving the doping limit of Ag from 2%to 3%.Ag and Bi codoping increases the point defect concentration and introduces abundant boundaries simultaneously,scattering the phonons at both the atomic scale and nanoscale.The thermal conductivity of Ag0.03Bi0.03Sn0.94S decreased to 0.535 W·m^(−1)·K^(−1)at room temperature and 0.388 W·m^(−1)·K^(−1)at 275°C,which is below the amorphous limit of 0.450 W·m^(−1)·K^(−1)for SnS.This strategy offers a simple way to enhance the doping limit and achieve ultralow thermal conductivity in solids below the amorphous limit without precise structural modification.

Point defects in 2-D liquid crystals with a singular potential:Profiles and stability

We study radial symmetric point defects with degree k/2 in the 2-D disk or R^(2) in the Q-tensor framework with a singular bulk energy,which is defined by Bingham closure.First,we obtain the existence of solutions for the profiles of radial symmetric point defects with degree k/2 in the 2-D disk or R^(2).Then,we prove that the solution is stable for |k| = 1 and unstable for |k| > 1.Some identities are derived and utilized throughout the proof of existence and stability/instability.

Point Defect Phenomena of Crystalline Structure in Some Common Structural Materials

The existence and its movement rule of crystalline structure defect are closely related to the diffusion, solid phase reaction, sintering, phase transformation as well as the physical and chemical properties of materials. Point defect theory has been widely applied in material mineralization research, unfavorable transformation controlling, material modification, the research and development of new materials and so on. Point defect theory is one of the important theories for new material research and development. Herein we mainly discuss the application of point defect theory in some structural material researches.

Roles of crystal defects in the persistent luminescence of Eu^(2+), Dy^(3+) co-doped strontium aluminate based phosphors

The roles of different point defects in persistent luminescence of SrAl2O4：Eu,Dy phosphors were investigated. The research results showed that Dyer plays an important role in the persistent luminescence of SrA1EO4：Eu, Dy phosphors. It can serve as the electron trap of suitable depth for persistent luminescence. V~ does not serve as the electron trap of suitable depth, but its existence can increase the depth of electron traps. There is interaction between the Dy^3＋（ DySr ） and the Eu^2＋（Eu^x Sr ）, and only if the distance between the Dy^3＋（DySr） and the Eu^2＋ （Eu^x Sr） is close enough, the Dyer can work as an effective electron trap. The point defect of V＂ Sr can be hole trap, but the change of its density in crystal matrix does not arouse the obvious change of persistent luminescence.

Point defect determination by photoluminescence and capacitance-voltage characterization in a GaN terahertz Gunn diode

Photoluminescence （PL） measurement is used to study the point defect distribution in a GaN terahertz Gunn diode, which is able to the degrade high-field transport characteristic during further device operation. PL, secondary ion mass spectroscopy （SIMS）, transmission electron microscope （TEM）, and capacitance-voltage （C-V） measurements are used to discuss the origin of point defects responsible for the yellow luminescence in structures. The point defect densities of about 1011 cm-2 in structures are extracted by analysis of C-V characterization. After thermal annealing treatment, diminishments of point defect densities in structures are efficiently demonstrated by PL and C-V results.

Spherical Asymmetric Solution for Point Defect

The article proves unsingleness of solution for the known elastic equilibrium equation for point defect. Another linear-independent solution. meeting the same boundary conditions as the classical one, has been found.

Evolution of ion-irradiated point defect concentration by cluster dynamics simulation

The relationship between ions irradiation and the induced microstructures(point defects,dislocations,clusters,etc.)could be better analyzed and explained by simulation.The mean field rate theory and cluster dynamics are used to simulate the effect of implanted Fe on the point defects concentration quantitatively.It is found that the depth distribution of point defect concentration is relatively gentle than that of damage calculated by SRIM software.Specifically,the damage rate and point defect concentration increase by 1.5 times and 0.6 times from depth of 120 nm to 825 nm,respectively.With the consideration of implanted Fe ions,which effectively act as interstitial atoms at the depth of high ion implantation rate,the vacancy concentration Cv decreases significantly after reaching the peak value,while the interstitial atom concentration Ci increases significantly after decline of the previous stage.At the peak depth of ion implantation,Cv dropped by 86%,and Ci increased by 6.2 times.Therefore,the implanted ions should be considered into the point defects concentration under high dose of heavy ion irradiation,which may help predict the concentration distribution of defect clusters,further analyzing the evolution behavior of solute precipitation.

Point defect states of a hollow cylinder in two-dimensional phononic crystal

Point defect states in two-dimensional phononic crystal of a hollow mercury cylinder in a water host are studied. An improved plane expansion method combined with the supercell technique is used to calculate the band gaps and the pressure distribution at the defect position. The sonic pressure of defect modes shows that the waves are localized at or near the defect. As the filing fraction increases, more defect modes appear in the band gaps.