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Absolute surface energies of wurtzite (10 1 over bar 1) surfaces and the instability of the cation-adsorbed surfaces of II-VI semiconductors EI SCIE

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We have investigated the wurtzite (10 1 over bar 1) planes of five semiconductors, AlN, GaN, GaAs, ZnO, and ZnS. The absolute surface energies are obtained by using a series of wedge nanowire structures. A cation-adsorbed surface reconstruction, (1 x 1)X (X is the electropositive element of the semiconductor) adlayer, is found to have dramatically low energy under the cation-rich condition for AlN and GaN. A p electron draining mechanism is proposed to explain these results. We also developed a framework to analyze the stabilization mechanism of the unneutral surfaces. It suggests that the cation-adsorbed surfaces of II-VI semiconductors should be more unstable than the anion-adsorbed surfaces.

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 GB/T 7714 Jin, Wentao , Chen, Guangde , Duan, Xiangyang et al. Absolute surface energies of wurtzite (10 1 over bar 1) surfaces and the instability of the cation-adsorbed surfaces of II-VI semiconductors [J]. | APPLIED PHYSICS LETTERS , 2021 , 119 (20) . MLA Jin, Wentao et al. "Absolute surface energies of wurtzite (10 1 over bar 1) surfaces and the instability of the cation-adsorbed surfaces of II-VI semiconductors" . | APPLIED PHYSICS LETTERS 119 . 20 (2021) . APA Jin, Wentao , Chen, Guangde , Duan, Xiangyang , Araujo, C. Moyses , Jia, Xubo , Yin, Yuan et al. Absolute surface energies of wurtzite (10 1 over bar 1) surfaces and the instability of the cation-adsorbed surfaces of II-VI semiconductors . | APPLIED PHYSICS LETTERS , 2021 , 119 (20) . Export to NoteExpress RIS BibTex
A Novel Performance Prediction Model for the Machining Process Based on the Interval Type-2 Fuzzy Neural Network SCIE Scopus

WoS CC Cited Count： 1 SCOPUS Cited Count： 2
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The prediction model is the most important part of the virtual metrology system. Predicting the performance of the machining process has been widely applied in manufacturing, which can reduce costs and improve efficiency compared with the manual operation. In this paper, a novel performance prediction model for the machining process is proposed based on the interval type-2 fuzzy neural network. The interval type-2 fuzzy logic system with a complete rule base, type-reduction, and defuzzified output is simplified by the BMM method to meet the requirements of the prediction. The proposed prediction model is trained using a gradient-based optimization algorithm. To evaluate the performance of the proposed approach, it is applied to wire electrical discharge turning process for predicting material removal rate and surface roughness with a published dataset. The results show that the proposed method is an effective scheme in the studied cases.

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 GB/T 7714 Tian, Wenwen , Zhao, Fei , Sun, Zheng et al. A Novel Performance Prediction Model for the Machining Process Based on the Interval Type-2 Fuzzy Neural Network [J]. | MATHEMATICAL PROBLEMS IN ENGINEERING , 2020 , 2020 . MLA Tian, Wenwen et al. "A Novel Performance Prediction Model for the Machining Process Based on the Interval Type-2 Fuzzy Neural Network" . | MATHEMATICAL PROBLEMS IN ENGINEERING 2020 (2020) . APA Tian, Wenwen , Zhao, Fei , Sun, Zheng , Shang, Suiyan , Mei, Xuesong , Chen, Guangde . A Novel Performance Prediction Model for the Machining Process Based on the Interval Type-2 Fuzzy Neural Network . | MATHEMATICAL PROBLEMS IN ENGINEERING , 2020 , 2020 . Export to NoteExpress RIS BibTex
Local Phonon Modes Concerned with the Self-Trapped Exciton State in CsPbBr3 Nanocrystals EI SCIE Scopus

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The exciton-phonon coupling plays a significant role in the optical property of lead halide perovskite semiconductors, but the concerned phonon modes have not been well identified. Under the resonant excitation and low temperature conditions, strong and sharp Raman signals in CsPbBr3 nanocrystals (NCs) were found to superimpose on the fluorescence band of the free exciton, including both Stokes and anti-Stokes signals. Also, two basic phonon modes with energies of 3.7 and 6.3 meV were obtained, respectively. At the same time, the emission band from the self-trapped exciton (STE) recombination was clearly observed under the weak excitation conditions. The Raman signals and STE band show very high similarity in temperature dependence. Both of them decrease quickly with the rise of temperature from 10 to 50 K and then tend to vanish at higher temperatures. Therefore, the two phonon modes are proposed to be concerned with the STE state.

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 GB/T 7714 Ma, Xiaoman , Shen, Peng , Wang, Ya-Nan et al. Local Phonon Modes Concerned with the Self-Trapped Exciton State in CsPbBr3 Nanocrystals [J]. | JOURNAL OF PHYSICAL CHEMISTRY C , 2020 , 124 (49) : 27130-27135 . MLA Ma, Xiaoman et al. "Local Phonon Modes Concerned with the Self-Trapped Exciton State in CsPbBr3 Nanocrystals" . | JOURNAL OF PHYSICAL CHEMISTRY C 124 . 49 (2020) : 27130-27135 . APA Ma, Xiaoman , Shen, Peng , Wang, Ya-Nan , Pan, Fang , Chen, Guangde , Xu, Shijie et al. Local Phonon Modes Concerned with the Self-Trapped Exciton State in CsPbBr3 Nanocrystals . | JOURNAL OF PHYSICAL CHEMISTRY C , 2020 , 124 (49) , 27130-27135 . Export to NoteExpress RIS BibTex
Double perovskite Ba2BiTaO6 as a promising p-type transparent conductive oxide: A first-principles defect study EI SCIE Scopus

WoS CC Cited Count： 4 SCOPUS Cited Count： 2
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Abstract ：

The realization of p-type transparent conductive oxides (TCOs) is a long-standing difficulty because of their generally large hole effective mass and low doping limit ascribed to the strong electronegativity of oxygen. By introducing a Bi atom with a lone-pair s orbital on the B site, double perovskite Ba2BiTaO6 could exhibit a dispersive upper valence band and a small hole effective mass due to the strong sp antibonding coupling. In contrast to n-type TCOs, i.e., ZnO and In2O3, first-principles studies on the intrinsic defects of Ba2BiTaO6 show that it is able to exhibit a good p-type property or stay intrinsic instead of being n-type by tuning the chemical potentials and its dominated defects (V-Ba, V-Bi, Ba-Bi, and Bi-Ta) are shallow acceptors, indicating that Ba2BiTaO6 is able to be a promising p-type TCO. This work shows that perovskites could be a class of potential p-type TCOs by introducing strong sp coupling with lone-pair-s-orbital elements.

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 GB/T 7714 Yin, Yuan , Wu, Yelong , Chen, Guangde et al. Double perovskite Ba2BiTaO6 as a promising p-type transparent conductive oxide: A first-principles defect study [J]. | JOURNAL OF APPLIED PHYSICS , 2020 , 127 (17) . MLA Yin, Yuan et al. "Double perovskite Ba2BiTaO6 as a promising p-type transparent conductive oxide: A first-principles defect study" . | JOURNAL OF APPLIED PHYSICS 127 . 17 (2020) . APA Yin, Yuan , Wu, Yelong , Chen, Guangde , Yin, Wan-Jian . Double perovskite Ba2BiTaO6 as a promising p-type transparent conductive oxide: A first-principles defect study . | JOURNAL OF APPLIED PHYSICS , 2020 , 127 (17) . Export to NoteExpress RIS BibTex
Polarization properties of AlN (1010) and (1120) non-polar surfaces: maximally localized Wannier functions study EI SCIE

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AlN (1010)$(10\bar{1}0)$(101 over bar 0) and (1120)$(11\bar{2}0)$(112 over bar 0) surfaces are usually considered to be non-polar facets. However, polarization may be induced in the surface due to the surface dangling bonds. In this work, using the average local dipole evaluated by maximally localized Wannier functions, we investigated polarization properties of these two surfaces layer-by-layer. It is found that a remarkable polarization which is more than eight times that of the bulk, is induced on these two surfaces. Moreover, we found that the polarization oscillates around the bulk value in the inner surface layers, and quickly approaches to the bulk value at a depth of four layers. Such polarization variation was further analyzed from the viewpoints of atomic rearrangement and charge transfer. Thus (1010)$(10\bar{1}0)$(101 over bar 0) and (1120)$(11\bar{2}0)$(112 over bar 0) surfaces are actually not completely non-polar facets, but rather non-polar bulk core combined with polar surface layers which would potentially affect the surface properties. The present study may provide a deeper understanding of the non-polar AlN surfaces.

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 GB/T 7714 Niu, Haibo , Chen, Guangde , Zhu, Youzhang et al. Polarization properties of AlN (1010) and (1120) non-polar surfaces: maximally localized Wannier functions study [J]. | EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS , 2019 , 88 (1) . MLA Niu, Haibo et al. "Polarization properties of AlN (1010) and (1120) non-polar surfaces: maximally localized Wannier functions study" . | EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS 88 . 1 (2019) . APA Niu, Haibo , Chen, Guangde , Zhu, Youzhang , Wu, Yelong , Ye, Honggang . Polarization properties of AlN (1010) and (1120) non-polar surfaces: maximally localized Wannier functions study . | EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS , 2019 , 88 (1) . Export to NoteExpress RIS BibTex
Produce large-sized porous ZnO ceramics at a low temperature down to 573 K EI SCIE Scopus

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Abstract ：

Large-sized porous ZnO ceramics were successfully produced at a low temperature down to 573 K for the first time. The ceramics were composed of pores with a diameter of hundreds of nanometers and intersected ZnO nanosheets with a thickness of tens of nanometers, and their bending strength was up to 41.4 MPa when its porosity was about 43%, which meant that their strength and the bonds between their building blocks were exactly the same as those in the ceramics produced by sintering its preforms at a high temperature. (C) 2019 Elsevier B.V. All rights reserved.

Keyword ：

Porous materials Ceramics

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 GB/T 7714 Yan, Guojun , Wang, Liyu , Yan, Changming et al. Produce large-sized porous ZnO ceramics at a low temperature down to 573 K [J]. | MATERIALS LETTERS , 2019 , 242 : 160-162 . MLA Yan, Guojun et al. "Produce large-sized porous ZnO ceramics at a low temperature down to 573 K" . | MATERIALS LETTERS 242 (2019) : 160-162 . APA Yan, Guojun , Wang, Liyu , Yan, Changming , Qiu, Yu , Chen, Guangde . Produce large-sized porous ZnO ceramics at a low temperature down to 573 K . | MATERIALS LETTERS , 2019 , 242 , 160-162 . Export to NoteExpress RIS BibTex
Hole-Induced Spontaneous Mutual Annihilation of Dislocation Pairs EI SCIE PubMed

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Dislocations are always observed during crystal growth, and it is usually desirable to reduce the dislocation density in high-quality crystals. Here, the annihilation process of the 30 degrees Shockley partial dislocation pairs in CdTe is studied by first-principles calculations. We found that the dislocations can glide relatively easily due to the weak local bonding. Our systematic study of the slipping mechanism of the dislocations suggests that the energy barrier for the annihilation process is low. Band structure calculations reveal that the band bending caused by the charge transfer between the two dislocation cores depends on the core-core distance. A simple linear model is proposed to describe the mechanism of formation of the dislocation pair. More importantly, we demonstrate that hole injection can affect the core structure, increase the mobility, and eventually trigger a spontaneous mutual annihilation, which could be employed as a possible facile way to reduce the dislocation density.

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 GB/T 7714 Wu, Yelong , Chen, Guangde , Yu, Jinying et al. Hole-Induced Spontaneous Mutual Annihilation of Dislocation Pairs [J]. | JOURNAL OF PHYSICAL CHEMISTRY LETTERS , 2019 , 10 (23) : 7421-7425 . MLA Wu, Yelong et al. "Hole-Induced Spontaneous Mutual Annihilation of Dislocation Pairs" . | JOURNAL OF PHYSICAL CHEMISTRY LETTERS 10 . 23 (2019) : 7421-7425 . APA Wu, Yelong , Chen, Guangde , Yu, Jinying , Wang, Dan , Ma, Chao , Li, Chen et al. Hole-Induced Spontaneous Mutual Annihilation of Dislocation Pairs . | JOURNAL OF PHYSICAL CHEMISTRY LETTERS , 2019 , 10 (23) , 7421-7425 . Export to NoteExpress RIS BibTex
Structural and optical properties of porous ZnO nanorods synthesized by a simple two-step method EI SCIE Scopus

WoS CC Cited Count： 2 SCOPUS Cited Count： 2
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The porous ZnO nanorods were successfully synthesized by a two-step template free method consisting of a modified hydrothermal approach and subsequent annealing treatment. Additive formaldehyde was adopted in the initial hydrothermal approach. Numerous mesopores with orderly distribution along the c axis apparently appeared in the annealed products. It is suggested that formaldehyde might adsorb in ZnO nanorods during the hydrothermal process and decompose under elevated temperature. The release of the generated gas prompted the formation of the pores. A schematic model was proposed to describe the forming of pores in ZnO nanorods. Further investigation demonstrated that the emission behavior and crystallographic quality may highly depend on the annealing temperature. The intensity ratio of the ultraviolet emission peak and visible emission peak as well as the crystallographic quality fluctuates due to the competition of the forming of pores and annealed temperature. The samples annealed at 450 degrees C possess high crystallographic quality and large surface area, which may be the suitable candidate for highly effective photocatalyst and ZnO based photoelectric devices.

Keyword ：

Annealing Photoluminescence ZnO Porous nanorods

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 GB/T 7714 Duan, Xiangyang , Li, Chu , Fu, Linjie et al. Structural and optical properties of porous ZnO nanorods synthesized by a simple two-step method [J]. | SUPERLATTICES AND MICROSTRUCTURES , 2019 , 128 : 30-36 . MLA Duan, Xiangyang et al. "Structural and optical properties of porous ZnO nanorods synthesized by a simple two-step method" . | SUPERLATTICES AND MICROSTRUCTURES 128 (2019) : 30-36 . APA Duan, Xiangyang , Li, Chu , Fu, Linjie , Wu, Yelong , Chen, Guangde , Xu, Kun et al. Structural and optical properties of porous ZnO nanorods synthesized by a simple two-step method . | SUPERLATTICES AND MICROSTRUCTURES , 2019 , 128 , 30-36 . Export to NoteExpress RIS BibTex
Influence of oxygen vacancies on the spontaneous polarisation and piezoelectricity of ZnO: A first-principles study EI Scopus

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By using the Berry phase method, influence of oxygen vacancy (Vo) on the polarisation property of ZnO has been investigated. Calculated results indicate that the spontaneous polarisation, the piezoelectric constants e31 and e33 are very sensitive to the concentration and distribution of Vo. The absolute values of them decrease nonlinearly as Vo concentration increases. At the same concentration, non-uniform distribution of Vo is favoured in energy, and can enhance the impact on spontaneous polarisation and e31. 1.56% Vo-Vo complex can even reverse the orientation of the spontaneous polarisation, while the case for e33 is opposite, the influence is weakened. These findings suggest that the polarisation property of ZnO might be adjusted by controlling the point defects. Copyright © 2019 Inderscience Enterprises Ltd.

Keyword ：

Piezoelectricity Crystallography Fruits II-VI semiconductors Polarization Oxygen vacancies Point defects Zinc oxide

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 GB/T 7714 Niu, Haibo , Chen, Guangde , Zhu, Youzhang et al. Influence of oxygen vacancies on the spontaneous polarisation and piezoelectricity of ZnO: A first-principles study [J]. | International Journal of Nanomanufacturing , 2019 , 15 (4) : 369-380 . MLA Niu, Haibo et al. "Influence of oxygen vacancies on the spontaneous polarisation and piezoelectricity of ZnO: A first-principles study" . | International Journal of Nanomanufacturing 15 . 4 (2019) : 369-380 . APA Niu, Haibo , Chen, Guangde , Zhu, Youzhang , Wu, Yelong , Ye, Honggang . Influence of oxygen vacancies on the spontaneous polarisation and piezoelectricity of ZnO: A first-principles study . | International Journal of Nanomanufacturing , 2019 , 15 (4) , 369-380 . Export to NoteExpress RIS BibTex
Orderings of a class of trees with respect to the Merrifield-Simmons index and the Hosoya index EI SCIE Scopus

WoS CC Cited Count： 2 SCOPUS Cited Count： 3
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The Merrifield-Simmons index and the Hosoya index are two prominent molecular graph descriptors in mathematical chemistry. The Merrifield-Simmons index of a graph is defined as the total number of the independent sets of the graph and the Hosoya index of a graph is defined as the total number of the matchings of the graph. In this paper, the Merrifield-Simmons index and the Hosoya index of a class of trees Gamma are investigated, and their orderings and extremal trees with respect to these two topological indices are obtained, respectively.

Keyword ：

Ordering Merrifield-Simmons index Tree Hosoya index Graph

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 GB/T 7714 Tian, Wenwen , Zhao, Fei , Sun, Zheng et al. Orderings of a class of trees with respect to the Merrifield-Simmons index and the Hosoya index [J]. | JOURNAL OF COMBINATORIAL OPTIMIZATION , 2019 , 38 (4) : 1286-1295 . MLA Tian, Wenwen et al. "Orderings of a class of trees with respect to the Merrifield-Simmons index and the Hosoya index" . | JOURNAL OF COMBINATORIAL OPTIMIZATION 38 . 4 (2019) : 1286-1295 . APA Tian, Wenwen , Zhao, Fei , Sun, Zheng , Mei, Xuesong , Chen, Guangde . Orderings of a class of trees with respect to the Merrifield-Simmons index and the Hosoya index . | JOURNAL OF COMBINATORIAL OPTIMIZATION , 2019 , 38 (4) , 1286-1295 . Export to NoteExpress RIS BibTex
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