第一性原理计算B-Nb_2O_5晶体的电子结构和光学性质
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摘要
采用第一性原理的GGA/PBE算法计算了B-Nb_2O_5晶体的电子结构和光学性质。结果表明B-Nb_2O_5是n型宽禁带且具有较强金属特性的半导体材料,禁带宽度为2.622eV,利用能带和态密度的计算结果从电子微观结构分析了介电函数、吸收系数、折射率、反射率和能量损失函数之间的关系,为B-Nb_2O_5提供了更加深入的理论依据,计算结果符合较好。
Electronic structure,optical properties of B-Nb_2O_5 have been calculated by using the first-principles pseudopotential plane wave method.As shown by the results,B-Nb_2O_5 was predicted to be a N-typet wide band gap with a strong metal properties of the semiconductor material.The band gap of 2.622 eV,The calculated results are in good agreement with the experimental data.The relationship between the dielectric function,absorption,refractivity index,the reflectivity and loss function is analyzed by using the energy band and the state density calculations.
Electronic structure,optical properties of B-Nb_2O_5 have been calculated by using the first-principles pseudopotential plane wave method.As shown by the results,B-Nb_2O_5 was predicted to be a N-typet wide band gap with a strong metal properties of the semiconductor material.The band gap of 2.622 eV,The calculated results are in good agreement with the experimental data.The relationship between the dielectric function,absorption,refractivity index,the reflectivity and loss function is analyzed by using the energy band and the state density calculations.
引文
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[11]El-Shazly T S,Hassan W M I,Rehim S S A,et al.DFT insights into the electronic and optical properties of fluorinedoped monoclinic niobium pentoxide(B-Nb2O5:F)[J].Applied Physics A,2016,122(9):859.
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[13]Pérez-Walton S,Valencia-Balvín C,Dalpian G M,et al.Electronic,dielectric,and optical properties of the B phase of niobium pentoxide and tantalum pentoxide by first‐principles calculations[J].Physica Status Solidi,2013,250(8):1644.
[14]Heyd J,Scuseria G E,Ernzerhof M.Erratum:“Hybrid functionals based on a screened Coulomb potential”[J].Journal of Chemical Physics,2006,118(21):8207.
[15]Viet A L,Reddy M V,Jose R,et al.Nanostructured Nb2O5 Polymorphs by Electrospinning for Rechargeable Lithium Batteries[J].Journal of Physical Chemistry C,2010,114(1):664~671.
[16]Choi J,Lim J H,Lee J,et al.Porous niobium oxide films prepared by anodization annealing anodization[J].Nanotechnology,2007,18(5):055603.
[17]F.Laves,W.Petter,H.Wulf.Die Kristallstruktur vonζ-Nb2O5[J].The Science of Nature,1964,51(24):633.
[18]Ercit T S.Refinement of the structure ofζ-Nb2O5and its relationship to the rutile and thoreaulite structures[J].Mineralogy and Petrology,1991,43(3):217~223.
[19]Slater J C.A simplification of the hartree-fock method[J].Self-Consistent Fields in Atoms,1975,81(3):215~230.
[20]陈茜,谢泉,闫万珺,等.Mg2Si电子结构及光学性质的研究[J].功能材料,2007,38:4119~4123.
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