过渡金属掺杂ZnO纳米线结构、电子性质和磁性质
|
摘要
本文采用密度泛函理论系统地研究了过渡金属原子Co和Ni单掺杂和双掺杂ZnO纳米线的结构、电子性质和磁性质.所有掺杂纳米线的束缚能都为负值,表明掺杂过程是放热的. Co原子趋于占据纳米线中间位置,而Ni原子趋于占据纳米线表面位置.所有掺杂纳米线能隙都小于纯纳米线能隙,并显示出直接带隙半导体特性.纳米线的总磁矩主要来源于磁性原子的贡献. Co掺杂纳米线出现了铁磁和反铁磁两种耦合状态;而Ni掺杂纳米线出现了铁磁、反铁磁和顺磁三种耦合状态.
The gerometric structures, electronic and magnetic properties of the Co and Ni single doped and double doped ZnO nanowires are systematically studied by using density functional theory. It is found that the binding energies of the doped nanowires are negative, which indicates that the doping process is an exothermic reaction. The Co atom tends to occupy the intermediate position, while the Ni atom tends to occupy the surface position. All doped nanowires show direct band gap semiconductor behavior with the narrow energy gap. The magnetic moments of the nanowires mainly originate from the 3 d orbitals of magnetic atoms. Two ferromagnetic and antiferromagnetic coupling states appear in the Co-doped nanowires, while three ferromagnetic, antiferromagnetic and paramagnetic coupling states appear in the Ni-doped nanowires.
The gerometric structures, electronic and magnetic properties of the Co and Ni single doped and double doped ZnO nanowires are systematically studied by using density functional theory. It is found that the binding energies of the doped nanowires are negative, which indicates that the doping process is an exothermic reaction. The Co atom tends to occupy the intermediate position, while the Ni atom tends to occupy the surface position. All doped nanowires show direct band gap semiconductor behavior with the narrow energy gap. The magnetic moments of the nanowires mainly originate from the 3 d orbitals of magnetic atoms. Two ferromagnetic and antiferromagnetic coupling states appear in the Co-doped nanowires, while three ferromagnetic, antiferromagnetic and paramagnetic coupling states appear in the Ni-doped nanowires.
引文
[1] Stern R A,Schuler T M,MacLaren J M,et al.Calculated half-metallic behavior in dilute magnetically doped ZnS [J].J Appl Phys,2004,95:7468.
[2] Ohno H.Making nonmagnetic semiconductors ferromagnetic [J].Science,1998,281:951.
[3] 王岩,黄英,岳震南.ZnO纳米线的掺杂及特性研究进展 [J].磁性材料及器件,2010,41:1.
[4] Dietl T,Ohno H,Matsukura F,et al.Zener model description of ferromagnetism in zinc-blende magnetic semiconductors [J].Science,2000,287:1019.
[5] 刘远全.Fe、Co、Ni掺杂磷烯的第一性原理研究 [J].四川大学学报:自然科学版,2017,54:1257.
[6] 张春红,张忠政,邓永荣,等.稀土(Sc、Y、La)掺杂CdS光电性质的第一性原理研究 [J].四川大学学报:自然科学版,2017,54:108.
[7] 王婷,谭欢,边庆,等.新型稀磁半导体Mn掺杂LiZnP的电子结构和光学性质 [J].原子与分子物理学报,2017,34:954.
[8] 袁俊辉,高博,汪文,等.Ti,Cu和Zn掺杂AlN纳米片电磁性质的第一性原理研究 [J].原子与分子物理学报,2016,31:184.
[9] Ghosh S,Wang Q,Das G P.Magnetism in ZnO nanowire with Fe/Co codoping:First-principles density functional calculations [J].Phys Rev B,2010,81:235215.
[10] 张燕如,张琳,任俊峰,等.Gd掺杂ZnO纳米线磁耦合性质的第一性原理研究 [J].物理学报,2015,64:178103.
[11] 张富春,张威虎,董军堂,等.Cr掺杂ZnO纳米线的电子结构和磁性 [J].物理学报,2011,60:127503.
[12] 张富春,张威虎,董军堂,等.Ni掺杂ZnO纳米线的电子结构和磁性 [J].物理化学学报,2011,27:2326.
[13] Perdew J P,Burke K,Ernzerhof M.Generalized gradient approximation made simple [J].Phys Rev Lett,1996,77:3865.
[14] Mulliken R S.Electronic population analysis on LCAO-MO molecular wave functions.II.Overlap populations,bond orders,and covalent bond energies [J].J Chem Phys,1955,23:1841.
[15] Chen H X,Shi D N,Qi J S.Comparative studies on magnetic properties of ZnS nanowires doped with transition-metal atoms [J].J Appl Phys,2011,109:084338.
[16] 周殿凤,陈红霞,庄国策.C掺杂ZnS纳米线电子性质和磁性质 [J].四川大学学报:自然科学版,2016,53:1307.
[17] 李俊生,谢建明,庄国策.Cu掺杂ZnS纳米线结构和磁性质 [J].四川大学学报:自然科学版,2017,54:1026.
[18] 谢建明,陈红霞.过渡金属掺杂氧化锌团簇的物性研究 [J].原子与分子物理学报,2014,31:734.
[19] 陈红霞,巢丽洁,刘成林.V掺杂ZnO团簇的结构和磁性质 [J].原子与分子物理学报,2018,35:73.引用本文格式:中文:陈红霞,谢建明,童巧英,等.过渡金属掺杂ZnO纳米线结构、电子性质和磁性质 [J].四川大学学报:自然科学版,2019,56:518.英文:Chen H X,Xie J M,Tong Q Y,et al.Structures,electronic and magnetic properties of transition metal doped ZnO nanowires [J].J Sichuan Univ:Nat Sci Ed,2019,56:518.
[2] Ohno H.Making nonmagnetic semiconductors ferromagnetic [J].Science,1998,281:951.
[3] 王岩,黄英,岳震南.ZnO纳米线的掺杂及特性研究进展 [J].磁性材料及器件,2010,41:1.
[4] Dietl T,Ohno H,Matsukura F,et al.Zener model description of ferromagnetism in zinc-blende magnetic semiconductors [J].Science,2000,287:1019.
[5] 刘远全.Fe、Co、Ni掺杂磷烯的第一性原理研究 [J].四川大学学报:自然科学版,2017,54:1257.
[6] 张春红,张忠政,邓永荣,等.稀土(Sc、Y、La)掺杂CdS光电性质的第一性原理研究 [J].四川大学学报:自然科学版,2017,54:108.
[7] 王婷,谭欢,边庆,等.新型稀磁半导体Mn掺杂LiZnP的电子结构和光学性质 [J].原子与分子物理学报,2017,34:954.
[8] 袁俊辉,高博,汪文,等.Ti,Cu和Zn掺杂AlN纳米片电磁性质的第一性原理研究 [J].原子与分子物理学报,2016,31:184.
[9] Ghosh S,Wang Q,Das G P.Magnetism in ZnO nanowire with Fe/Co codoping:First-principles density functional calculations [J].Phys Rev B,2010,81:235215.
[10] 张燕如,张琳,任俊峰,等.Gd掺杂ZnO纳米线磁耦合性质的第一性原理研究 [J].物理学报,2015,64:178103.
[11] 张富春,张威虎,董军堂,等.Cr掺杂ZnO纳米线的电子结构和磁性 [J].物理学报,2011,60:127503.
[12] 张富春,张威虎,董军堂,等.Ni掺杂ZnO纳米线的电子结构和磁性 [J].物理化学学报,2011,27:2326.
[13] Perdew J P,Burke K,Ernzerhof M.Generalized gradient approximation made simple [J].Phys Rev Lett,1996,77:3865.
[14] Mulliken R S.Electronic population analysis on LCAO-MO molecular wave functions.II.Overlap populations,bond orders,and covalent bond energies [J].J Chem Phys,1955,23:1841.
[15] Chen H X,Shi D N,Qi J S.Comparative studies on magnetic properties of ZnS nanowires doped with transition-metal atoms [J].J Appl Phys,2011,109:084338.
[16] 周殿凤,陈红霞,庄国策.C掺杂ZnS纳米线电子性质和磁性质 [J].四川大学学报:自然科学版,2016,53:1307.
[17] 李俊生,谢建明,庄国策.Cu掺杂ZnS纳米线结构和磁性质 [J].四川大学学报:自然科学版,2017,54:1026.
[18] 谢建明,陈红霞.过渡金属掺杂氧化锌团簇的物性研究 [J].原子与分子物理学报,2014,31:734.
[19] 陈红霞,巢丽洁,刘成林.V掺杂ZnO团簇的结构和磁性质 [J].原子与分子物理学报,2018,35:73.引用本文格式:中文:陈红霞,谢建明,童巧英,等.过渡金属掺杂ZnO纳米线结构、电子性质和磁性质 [J].四川大学学报:自然科学版,2019,56:518.英文:Chen H X,Xie J M,Tong Q Y,et al.Structures,electronic and magnetic properties of transition metal doped ZnO nanowires [J].J Sichuan Univ:Nat Sci Ed,2019,56:518.