基于密度泛函理论的第一性原理,采用广义梯度近似(GGA)下的线性缀加平 面波(FP-LAPW)方法,应用WIEN2K软件计算了超晶胞结构Sn1-xNxO2材料的总态密度、能带结构和光学折射率及介电函数虚部.计算结果表明掺杂后费米能级向低能方向移动,随着掺杂量的增加,Sn1-xNxO2材料的价带和导带的分裂程度增强,禁带宽度逐渐减小,并且在1.35～ 2.50 eV的能量范围上形成了杂质带,其主要来源是N的2p态上的电子.分析Sn1-xNxO2材料的能带结构可知掺杂前后均是直接跃迁半导体,掺杂后其介电函数谱和折射率也与带隙相对应地发生红移,介电谱的跃迁峰与电子从价带到导带的跃迁有关,从理论上指出光学性质与电子结构之间的内在关系.
参考文献
| [1] | Aukkaravittayapun S;Wongtida N;Kasecwatin T;Charojrochkul S;Unnanon K;Chindaudom P .Large scale F-doped SnO2 coating on glass by spray pyrolysis[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,2006(1):117-120. |
| [2] | Dolbec R.;El Khakani MA.;Serventi AM.;Trudeau M.;Saint-Jacques RG. .Microstructure and physical properties of nanostructured tin oxide thin films grown by means of pulsed laser deposition[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,2002(1/2):230-236. |
| [3] | Wang, HX;Yan, Y;Mohammed, YS;Du, XB;Li, K;Jin, HM .First-principle study of magnetism in Co-doped SnO2[J].Journal of Magnetism and Magnetic Materials,2009(5):337-342. |
| [4] | Errico LA .Ab initio FP-LAPW study of the semiconductors SnO and SnO2[J].Physica, B. Condensed Matter,2007(1):140-144. |
| [5] | 徐剑,黄水平,王占山,鲁大学,苑同锁.F掺杂SnO2电子结构的模拟计算[J].物理学报,2007(12):7195-7200. |
| [6] | Roman LS;Valaski R;Canestraro CD;Magalhaes ECS;Persson C;Ahuja R;da Silva EF;Pepe I;da Silva AF .Optical band-edge absorption of oxide compound SnO2[J].Applied Surface Science: A Journal Devoted to the Properties of Interfaces in Relation to the Synthesis and Behaviour of Materials,2006(15):5361-5364. |
| [7] | Zhenguo Ji;Lina Zhao;Zuopeng He .Transparent p-type conducting indium-doped SnO_2 thin films deposited by spray pyrolysis[J].Materials Letters,2006(11):1387-1389. |
| [8] | 韦志仁,李军,刘超,林琳,郑一博,葛世艳,张华伟,窦军红.水热法合成SnO2金红相纳米柱晶体[J].人工晶体学报,2006(01):107-109. |
| [9] | 董国义,胡志鹏,李哲,罗小平,高平,王伟伟,韦志仁.水热法合成微米级棒状SnO2[J].人工晶体学报,2007(06):1351-1354,1323. |
| [10] | 于峰,王培吉,张昌文.N掺杂SnO2材料光电性质的第一性原理研究[J].物理学报,2010(10):7285-7290. |
| [11] | Xiao W Z;Wang L L;Xu L et al.Magnetic Properties in Nitrogen-doped SnO2:First-principle Study[J].Solid State Communications,2009,149(31-32):1304-1307. |
| [12] | Thangaraju B. .Structural and electrical studies on highly conducting spray deposited fluorine and antimony doped SnO2 thin films from SnCl2 precursor[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,2002(1/2):71-78. |
| [13] | Sun X Q;Long R;Cheng X F et al.Structural,Electronic,and Optical Properties of N-doped SnO[J].Journal of Physical Chemistry C,2008,112(26):9861-9864. |
| [14] | 赵振宇,施家添,孙真荣,林健,黄文旵,王祖赓.掺铕碲铌锌玻璃的三阶非线性光学特性[J].科学通报,2004(23):2400-2402. |
| [15] | 徐凌,唐超群,戴磊,唐代海,马新国.N掺杂锐钛矿TiO2电子结构的第一性原理研究[J].物理学报,2007(02):1048-1053. |
| [16] | 彭丽萍,徐凌,尹建武.N掺杂锐钛矿TiO2光学性能的第一性原理研究[J].物理学报,2007(03):1585-1589. |
| [17] | 段满益,徐明,周海平,沈益斌,陈青云,丁迎春,祝文军.过渡金属与氮共掺杂ZnO电子结构和光学性质的第一性原理研究[J].物理学报,2007(09):5359-5365. |
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