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Defects Energetics and Electronic Properties of Li Doped ZnO： A hybrid Hartree-Fock and density functional Study

Chinese Journal of Chemical Physics 2012年第3期25卷 261-268,373页

作者： Xu Sun You-song Gu Xue-qiang Wang Yue Zhang Department of Material Physics and Chemist04 University of Science and Technology Beijing Beij'ing100083 China

The electronic properties and stability of Li-doped ZnO with various defects have been stud- ied by calculating the electronic structures and defect formation energies via first-principles calculations using hybrid Hartree-Fock and density functional methods. The results from formation energy calculations show that Li pair complexes have the lowest formation energy in most circumstances and they consume most of the Li content in Li doped ZnO, which make the p-type conductance hard to obtain. The formation of Li pair complexes is the main obstacle to realize p-type conductance in Li doped ZnO. However, the formation energy of Lizn decreases as environment changes from Zn-rich to O-rich and becomes more stable than that of Li-pair complexes at highly O-rich environment. Therefore, p-type conductance can be obtained by Li doped ZnO grown or post annealed in oxygen rich atmosphere.

关键词： Li doped ZnO Multi-defects hybrid density functional

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Two-dimensional arsenic monolayer sheet predicted from first-principles

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Chinese Physics B 2015年第3期24卷 275-279页

作者：濮春英叶小涛蒋华龙张飞武卢志文何俊宝周大伟 College of Physics and Electronic Engineering Nanyang Normal University College of Computer Science and Technology Henan Polytechnic University Nanochemistry Research Institute Curtin University State Key Laboratory of Ore Deposit Geochemistry Institute of GeochemistryChinese Academy of Sciences

Using first-principles calculations, we investigate the two-dimensional arsenic nanosheet isolated from bulk gray arsenic. Its dynamical stability is confirmed by phonon calculations and molecular dynamics analyzing. The arsenic sheet is an indirect band gap semiconductor with a band gap of 2.21 e V in the hybrid HSE06 functional calculations. The valence band maximum（VBM） and the conduction band minimum（CBM） are mainly occupied by the 4p orbitals of arsenic atoms,which is consistent with the partial charge densities of VBM and CBM. The charge density of the VBM G point has the character of a π bond, which originates from p orbitals. Furthermore, tensile and compressive strains are applied in the armchair and zigzag directions, related to the tensile deformations of zigzag and armchair nanotubes, respectively. We find that the ultimate strain in zigzag deformation is 0.13, smaller than 0.18 of armchair deformation. The limit compressive stresses of single-layer arsenic along armchair and zigzag directions are-4.83 GPa and-4.76 GPa with corresponding strains of-0.15 and-0.14, respectively.

关键词： arsenic sheet hybrid density functional strain

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Electronic Structure and Optical Properties of LiBiO3 Doped with V,Nb,and Ta

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Journal of Wuhan University of Technology(Materials Science) 2018年第4期33卷 863-870页

作者：康佳毕岗 College of Information Science and Electronic Engineering Zhejiang University School of Information & Electrical Engineering Zhejiang University City College

The crystal structure, band structure, density of states, Mulliken charge, bond population and optical properties for LiBi_（1-x）M_xO_3（M=V, Nb, and Ta） were investigated using hybrid density functional theory. It was found that LiBiO_3 doped with V, Nb, and Ta presented distinctly stronger covalent interactions in M-O（M=V, Nb, and Ta） than Bi-O, thus resulting in mild distortion of the structure and facilitating the separation of photogenerated carriers. Furthermore, the hybridizations of Bi-6s, M-d（M=V, Nb, and Ta） and O-2p widened the valence and conduction bands, which promoted transmission of photogenerated carriers in the band edge and thus caused better photocatalytic performance.

关键词： V Nb Ta doping electronic structure photocatalysis hybrid density functional

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