Al和S共掺杂金红石型TiO_2第一性原理研究
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摘要
利用密度泛函理论体系下的第一性原理平面波超软赝势法,研究Al单掺杂和S单掺杂以及Al/S共掺杂金红石相TiO_2的能带结构、态密度和光学性质。结果表明:Al单掺杂导致禁带宽度减小为1.79eV,并且在价带上方形成了一条杂质能带;S单掺杂导致费米能级上移靠近导带,直接带隙减小为0.816eV;Al/S共掺杂导致能带结构中出现了3条杂质能带,直接带隙约0.841eV,杂质能级主要由Al原子的3p轨道和S原子的3p轨道组成。Al/S共掺杂后使TiO_2的吸收带产生红移,在可见光区具有较大的吸收系数,能够增强电子传输能力和抑制电子空穴对复合。
The electronic structure and optical properties of Al doped,S doped and Al-S co-doped rutile TiO_2 were studied by using plane wave pseudo potential method of first-principles based on density functional theory.The results showed that Al doping leaded to the width of gap decreased to 1.79 eV,and the valence band was formed with a S doped impurity.The Fermi level shifted near the conduction band,the direct band gap was reduced to 0.816 eV.Al and S Co-doped leaded band structure appeared in the band three impurities,the direct band was reduced to 0.841 eV,the impurity level was mainly composed of Al 3 p orbital and S 3 p orbital.Mn-S co-doped TiO_2 leaded to a red shift of TiO_2 absorption band,and the greater absorption coefficient in visible region,and enhanced electron transport capacity,and suppressed electron hole pair compound.
The electronic structure and optical properties of Al doped,S doped and Al-S co-doped rutile TiO_2 were studied by using plane wave pseudo potential method of first-principles based on density functional theory.The results showed that Al doping leaded to the width of gap decreased to 1.79 eV,and the valence band was formed with a S doped impurity.The Fermi level shifted near the conduction band,the direct band gap was reduced to 0.816 eV.Al and S Co-doped leaded band structure appeared in the band three impurities,the direct band was reduced to 0.841 eV,the impurity level was mainly composed of Al 3 p orbital and S 3 p orbital.Mn-S co-doped TiO_2 leaded to a red shift of TiO_2 absorption band,and the greater absorption coefficient in visible region,and enhanced electron transport capacity,and suppressed electron hole pair compound.
引文
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[20]Zhao Z,Liu Q.Mechanism of higher photocatalytic activity of anatase TiO2doped with nitrogen under visible-light irradiation from density functional theory calculation[J].Journal of Physics D Applied Physics,2008,41(2):025105.
[2]阙亚萍,翁坚,胡林华,等.二氧化钛在钙钛矿太阳电池中的应用[J].化学进展,2016,28(1):40-50.
[3]刘文芳,周汝利,王燕子.光催化剂TiO2改性的研究进展[J].化工进展,2016,35(8):2446-2454.
[4]Pathak S K,Abate A,Ruckdeschel P,et al.Performance and stability enhancement of dye-sensitized and perovskite solar cells by Al doping of TiO2[J].Advanced Functional Materials,2015,24(38):6046-6055.
[5]田景芝,张苹,荆涛,等.浓度对Al掺杂TiO2电子结构影响的第一性原理计算[J].材料科学与工程学报,2014,32(3):349-352.
[6]赵宗彦,柳清菊,朱忠其,等.S掺杂对锐钛矿相TiO2电子结构与光催化性能的影响[J].物理学报,2008,57(6):3760-3768.
[7]王寅,冯庆,王渭华,等.碳-锌共掺杂锐钛矿相TiO2电子结构与光学性质的第一性原理研究[J].物理学报,2012,61(19):131-139.
[8]张菊花,冯庆,朱洪强,等.N-Cu共掺杂金红石相TiO2光催化剂的第一性原理研究[J].中国激光,2015,42(6):192-200.
[9]陈琦丽,唐超群.N/F掺杂和N-F双掺杂锐钛矿相TiO2(101)表面电子结构的第一性原理计算[J].物理化学学报,2009,25(5):915-920.
[10]Han X,Song K,Lu L,et al.Limitation and extrapolation correction of the GGA+U formalism:a case study of Nb-doped anatase TiO2[J].J Mater Chem C,2013,1(23):3736-3746.
[11]张航,马梅,彭彩云,等.稀土元素(Ce/Nd/Eu/Gd)与N共掺金红石相TiO2的第一性原理研究[J].人工晶体学报,2017,46(2):344-351.
[12]潘凤春,林雪玲,陈焕铭.C掺杂金红石相TiO2的电子结构和光学性质的第一性原理研究[J].物理学报,2015,64(22):255-262.
[13]Diebold U.The surface science of titanium dioxide[J].Surface Science Reports,2003,48(5-8):53-229.
[14]杨军,苗仁德,章曦.N/Cu共掺杂锐钛矿型TiO2第一性原理研究[J].物理学报,2015,64(4):282-287.
[15]Nalewajski R F,Szczepanik D,Mrozek J.Bond differentiation and orbital decoupling in the orbital-communication theory of the chemical bond[J].Advances in Quantum Chemistry,2011,61:1-48.
[16]Clark S J,Segall M D,Pickard C J,et al.First principles methods using CASTEP[J].Zeitschrift für Kristallographie-Crystalline Materials,2005,220(5/6):567-570.
[17]冯庆,王寅,王渭华,等.N-S共掺杂金红石相TiO2电子结构与光学性质的第一性原理研究[J].计算物理,2012,29(4):593-600.
[18]Feng Q,Wang X Q,Liu G B.First-principles study of point defects in rutile TiO2[J].Journal of Atomic &Molecular Physics,2008,73(19):3202.
[19]Umebayashi T,Yamaki T,Itoh H,et al.Band gap narrowing of titanium dioxide by sulfur doping[J].Applied Physics Letters,2002,81(3):454-456.
[20]Zhao Z,Liu Q.Mechanism of higher photocatalytic activity of anatase TiO2doped with nitrogen under visible-light irradiation from density functional theory calculation[J].Journal of Physics D Applied Physics,2008,41(2):025105.
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