稀土(Sc、Y、La)掺杂CdS光电性质的第一性原理研究
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摘要
采用第一性原理赝势平面波方法对CdS掺杂稀土元素(Sc、Y、La)的光电性质进行了计算与分析.计算结果表明:Sc、Y、La掺杂后,CdS的晶格常数增大,晶胞体积也相应增大.Sc、Y、La置换Cd导致费米面进入导带中,禁带宽度有所增大,导电类型变为n型,说明稀土Sc、Y、La是n型掺杂剂.稀土原子Sc、Y、La在费米能级处提供了额外的载流电子,对CdS的电子结构起到了改善作用.稀土原子的引入,增强了稀土原子与相邻S原子的相互作用,且稀土原子与S成键都有很高的共价性.稀土掺杂后CdS的静态介电常数、吸收系数和反射率都明显降低,表明其导电性和光的透过率增强.以上结果说明稀土元素的掺入能有效调制CdS的光电性质.
By using the first-principles pseudo-potential plane-wave method,the photoelectric properties of CdS doped with rare earth(Sc,Y,La)are calculated and analyzed.The calculation results show that:after Sc,Y,La doped,the lattice constants increase,the cell volume also expands.When Sc,Y or La substitutes for Cd,the Fermi energy moves to conduction bands,the band gap widens,the conductivity type is changed into n-type.These indicate that Sc,Y,La is a n-type dopant.The atoms of Sc,Y,La generate a large number of additional carriers near the Fermi energy level in order to improve the electronic structure.Rare earth atoms and the neighboring S atoms form a stronger interreaction and hence a higher covalent banding after incorporation of rare earth.After rare earth doped,the static dielectric constant,absorption coefficient and reflectivity decrease significantly,indicating that the conductivity and transmission increase.These results indicate that rare earth can effectively modulate the photoelectric properties of CdS.
By using the first-principles pseudo-potential plane-wave method,the photoelectric properties of CdS doped with rare earth(Sc,Y,La)are calculated and analyzed.The calculation results show that:after Sc,Y,La doped,the lattice constants increase,the cell volume also expands.When Sc,Y or La substitutes for Cd,the Fermi energy moves to conduction bands,the band gap widens,the conductivity type is changed into n-type.These indicate that Sc,Y,La is a n-type dopant.The atoms of Sc,Y,La generate a large number of additional carriers near the Fermi energy level in order to improve the electronic structure.Rare earth atoms and the neighboring S atoms form a stronger interreaction and hence a higher covalent banding after incorporation of rare earth.After rare earth doped,the static dielectric constant,absorption coefficient and reflectivity decrease significantly,indicating that the conductivity and transmission increase.These results indicate that rare earth can effectively modulate the photoelectric properties of CdS.
引文
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[2]田蒙奎,上官文峰,欧阳自远,等.光解水制氢半导体光催化材料的研究进展[J].功能材料,2005,36(10):1489.
[3]Serpone N,Lawless D,Khairutdinov R.Size effects on the photophysical properties of colloidal anatase TiO2particles:size quantization versus direct transitions in this indirect semiconductor[J].J Phys Chem,1995,99(45):16646.
[4]王斌,高飞,何斌,等.CdS/TiO2复合纳米粒子的光学性质[J].物理化学学报,2003,19(1):21.
[5]张莉莉,刘冠鹏,张维光,等.层状光催化材料H2La2Ti3O10/CdS的制备及其性质研究[J].中国稀土学报,2006,24(2):168.
[6]党随虎,李春霞,韩培德.Mg,Cu掺杂CdS电子结构的第一性原理研究[J].物理学报,2009,58(6):4137.
[7]李春霞,当随虎.Ag,Zn掺杂对CdS电子结构和光学性质的影响[J].物理学报,2012,61(1):17202.
[8]李泓霖,张仲,吕英波,等.第一性原理研究稀土掺杂ZnO结构的光电性质[J].物理学报,2013,(4):264.
[9]辛传祯,李萍,徐建萍,等.ZnS:Er电子结构和光学性质的第一性原理计算[J].光电子:激光,2012,23(10):1913.
[10]田磊,李蓉萍,冯松,等.La掺杂对CdS薄膜性能的影响[J].真空科学与技术学报,2013,33(1):73.
[11]陈海燕,杨晓玲,罗庇荣,等.CdS及其稀土掺杂纳米带的制备与发光性质的研究[J].功能材料,2010,41:115.
[12]张春红,闫万珺,周士芸,等.C掺杂β-FeSi2的电子结构和光学特性研究[J].原子与分子物理学报,2013,30(4):683.
[13]张春红,张忠政,邓永荣,等.稀土(Y、Ce)掺杂β-FeSi2光电性质的第一性原理研究[J].光学学报,2015,35(1):0116001.
[14]张春红,张忠政,闫万珺,等.Ac掺杂β-FeSi2光电性质的第一性原理研究[J].光学学报,2014,34(11):1116002.
[15]彭敏,赵凤艳,刘丽等.PbF2电子和光学性质的第一性原理研究[J].四川大学学报:自然科学版,2015,52(3):603.
[16]张春红,张忠政,闫万珺,等.稀土Er掺杂β-Fesi2光电捍性研究[J].四川大学学报:自然科学版,2016,53:1335.
[17]张岩东,张吉东,杨坤.ScB2的高压结构和电子性质的密度比函计算[J].四川大学学报:自然科学版,2016,53:581.
[18]陈自然,徐友辉,何展荣.磷石墨烯的结构、光谱及电子性质[J].四川大学学报:自然科学版,2016,53:587.
[19]朱旭辉,张田,傅敏,等.Tix-Nb1-x合金结构及弹性性质的第一性原理研究[J].四川大学学报:自然科学版,2016,53:1318.
[20]Rodic D,Spasojevic V,Bajorek A,et al.Similarity of structure properties of Hg1?xMnxS and Cd1?xMnxS(structure properties of HgMnS and CdMnS)[J].J Magn Magn Mater,1996,152(s1-2):159.
[21]Segall M D,Lindan Philip J D,Probert M J,et al.First-principles simulation:ideas,illustrations and the CASTEP code[J].J Phys:Condens Matter,2002,14(11):2717.
[22]David Vanderbilt.Soft self-consistent pseudopotentials in a generalized eigenvalue formalism[J].Phys Rev B,1990,41(11):7892.
[23]Ceperley D M,Alder B J.Ground state of the electron gas by a stochastic method[J].Phys Rev Lett,1980,45(7):566.
[24]Perdew J P,Zunger A.Self-interaction correction to density-functional approximations for many-electron systems[J].Phys Rev B,1981,23(10):5048.
[25]Monkhorst H J,Pack J D.Special points for Brillouin-zone integrations[J].Phys Rev B,1976,13(12):5188.
[26]Fischer T H,Almlof J.General methods for geometry and wave-function optimization[J].J Phys Chem,1992,96(24):9768.
[27]Deligoz E,Colakoglu K,Ciftci Y.Elastic,electronic,and lattice dynamical properties of CdS,CdSe,and CdTe[J].Physica B,2006,373(1):124.
[28]沈学础.半导体光谱和光学性质[M].2版.北京:科学出版社,1992:76.
[29]方容川.固体光谱学[M].合肥:中国科学技术出版社,2001:71.