Optical and defect properties of S-doped and Al-doped GaSe crystals

S-doped and Al-doped GaSe crystals are promising materials for their applications in nonlinear frequency conversion devices. The optical and defect properties of pure, S-doped, and Al-doped GaSe crystals were studied by using photoluminescence（PL） and Fourier transform infrared spectroscopy（FT-IR）. The micro-topography of（0001） face of these samples was observed by using scanning electron microscope（SEM） to investigate the influence of the doped defects on the intralayer and interlayer chemical bondings. The doped S or Al atoms form the SSe^0 or AlGa^＋1） substitutional defects in the layer GaSe structure, and the positive center of AlGa-^＋1 could induce defect complexes. The incorporations of S and Al atoms can change the optical and mechanical properties of the GaSe crystal by influencing the chemical bonding of the layer structure. The study results may provide guidance for the crystal growth and further applications of S-doped and Al-doped GaSe crystals.

Stability and Electronic Properties of Hydrogenated Zigzag Carbon Nanotube Focused on Stone-Wales Defect

We present a first-principles study of the chemisorption of hydrogen on a Stone-Wales （SW） defective carbon nanotube （10,0）. The investigated configurations include four configurations covering single defects and double defects. One hydrogen dimer adsorption is energetically favored on bonds shared by carbon heptagon-heptagon for configurations with the defect parallel to the tube axis compared with the carbon pentagon-hexagon sites for ones with a slanted defect. This different behavior is also demonstrated for hydrogen dimer chain adsorption, the favored site for the former ones is through the defect, which is the nearest neighbor site to defect for the latter ones. It is found that the energy band gaps of hydrogenated configurations may be enlarged or decreased by altering the adsorption site or defect position. The semiconductor-to-metal transition may occur for configurations with the defect or defects parallel to the tube axis due to low electronic localization. Our results highlight the interest of the interaction of multi-factor system by providing a detailed bond and position picture of a hydrogenated defective carbon nanotube （10,0）.

Chemical expansion of solid oxide fuel cell materials: A brief overview

The importance of oxygen non-stoichiometry induced expansion, known as chemical expansion, for the mechanical properties of solid oxide fuel cells （SOFCs） is discussed. The methods used to measure chemical expansion and the defects responsible for its existence are introduced. Recent work demonstrating the origin of chemical expansion in fluorite structured oxides for SOFCs is presented. Models used to predict stress induced by chemical expansion in SOFCs, highlighting the necessity of considering electro-chemo-mechanical coupling relationships, are discussed.

Influence of tension-twisting deformations and defects on optical and electrical properties of B,N doped carbon nanotube superlattices

As the era of nanoelectronics is dawning,CNT（carbon nanotube）,a one-dimensional nano material with outstanding properties and performances,has aroused wide attention.In order to study its optical and electrical properties,this paper has researched the influence of tension-twisting deformation,defects,and mixed type on the electronic structure and optical properties of the armchair carbon nanotube superlattices doped cyclic alternately with B and N by using the first-principle method.Our findings show that if tension-twisting deformation is conducted,then the geometric structure,bond length,binding energy,band gap and optical properties of B,N doped carbon nanotube superlattices with defects and mixed type will be influenced.As the degree of exerted tension-twisting deformation increases,B,N doped carbon nanotube superlattices become less stable,and B,N doped carbon nanotube superlattices with defects are more stable than that with exerted tension-twisting deformations.Proper tension-twisting deformation can adjust the energy gap of the system;defects can only reduce the energy gap,enhancing the system metallicity;while the mixed type of 5%tension,twisting angle of 15° and atomic defects will significantly increase the energy gap of the system.From the perspective of optical properties,doped carbon nanotubes may transform the system from metallicity into semi-conductivity.

First-principles study of helium clustering at initial stage in ThO2

The clustering behavior of helium atoms in thorium dioxide has been investigated by first-principles calculations. The results show that He atoms tend to form a cluster around an octahedral interstitial site（OIS）. As the concentration of He atoms in ThO2 increases, the strain induced by the He atoms increases and the octahedral interstitial site is not large enough to accommodate a large cluster, such as a He hexamer. We considered three different Schottky defect（SD） configurations（SD1, SD2, and SD3）. When He atoms are located in the SD sites, the strain induced by the He atoms is released and the incorporation and binding energies decrease. The He trimer is the most stable cluster in SD1. Large He clusters, such as a He hexamer, are also stable in the SDs.

Defect properties in a VTaCrW equiatomic high entropy alloy(HEA)with the body centered cubic(bcc)structure

We report first-principles results of the point defect properties in a V-Ta-Cr-W high-entropy alloy(HEA)with the body-centered cubic(bcc)structure.Different from the widely-investigated face-centered cubic(fcc)HEAs,the local lattice distortion is more pronounced in bcc ones,which has a strong influence on the defect properties and defect evolution under irradiation.Due to the large size of Ta,the exchange between vacancies and Ta exhibits lower energy barriers.On the other hand,interstitial dumbbells containing V and Cr possess lower formation energies.These defect energetics predicts an enrichment of V and Cr and a depletion of Ta andWin the vicinity of defect sinks.Besides,we find that interstitial dumbbells favor the[110]orientation in the HEA,instead of[111]direction in most nonmagnetic bcc metals,which helps to slow down interstitial diffusion significantly.Consequently,the distribution of migration energies for vacancies and interstitials exhibit much larger overlap regions in the bcc HEA compared to fcc HEAs,leading to the good irradiation resistance by enhancing defect recombination.Our results suggest that HEAs with the bcc structure may bear excellent irradiation tolerance due to the particular defect properties.

Properties of single and multiple defect modes in one-dimensional photonic crystals containing left-handed metamaterials

Wave propagation is studied in structures consisting of alternate left- and right-handed layers. Bragg gap and zero-n gap appear in different frequency regions of the structure. The periodicity of the structure is broken by simply reversing the order of the layers in one half of the structure, resulting in defect modes located inside the zero-n gap and Bragg gap. These modes can be made very narrow by adding more layers in the structure. The defect mode located inside the zero-n gap is sensitive to the symmetry of the structure and insensitive to the angle of incidence of the incoming radiation. Multiple modes are also generated inside the gaps by repeating the structural pattern. Thus, a simple structure can be used for single and multiple modes that are imDortant for different applications.

Growth, structural, spectral and high-power continuous-wave laser operation of Yb0.11Gd0.89COB crystal

A Yb_（0.11）Gd_（0.89）Ca_4O（BO_3）_3 crystal with new composition was grown by the Czochralski method. The crystal structure was measured and analyzed. The unit-cell parameters of the Yb_（0.11）Gd_（0.89）COB were calculated to be a=0.8089（7） nm, b=1.5987（6） nm, c=0.3545（8） nm, β=101.22o. The absorption and fluorescence spectra were measured. The maximum absorption cross-section of Yb_（0.11）Gd_（0.89） COB crystal was 0.79×10^（–20）cm^2, which occurred at 976 nm with Y polarization. The emission cross-section at 1027 nm was calculated to be 0.33×10^（–20） cm^2. The radiative lifetime trad was calculated to be 2.74 ms. The Stark energy-level diagram of Yb^（3＋）in the Yb_（0.11）Gd_（0.89）COB crystal field at room temperature was determined. The ground-state energy level ~2F_（7/2） splitting was calculated to be as large as 1004 cm^（–1） and the zero-line energy was 10246 cm^（–1）. A maximum output power of 9.35 W was achieved in continuous-wave（CW） mode, with the slope efficiency being 42.1%. Chemical etching experiment revealed that the dominating imperfections in the studied Yb_（0.11）Gd_（0.89） COB crystal were dislocations and sub-grain boundaries. The existence of crystal defects could cause light scattering, and degrade laser output efficiency. The influence of crystal defects on laser properties was discussed.