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第一性原理研究In,N共掺杂SnO2材料的光电性质

逯瑶 王培吉 张昌文 蒋雷 张国莲 宋朋

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第一性原理研究In,N共掺杂SnO2材料的光电性质

逯瑶, 王培吉, 张昌文, 蒋雷, 张国莲, 宋朋

Material opto-electronic properties of In, N co-doped SnO2 studied by first principles

Lu Yao, Wang Pei-Ji, Zhang Chang-Wen, Jiang Lei, Zhang Guo-Lian, Song Peng
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  • 采用全电势线性缀加平面波(FP-LAPW)的方法,基于密度泛函理论第一性原理结合广义梯度近似(GGA),运用Wien2k软件计算了In, N两种元素共掺杂SnO2材料的电子态密度和光学性质. 研究表明,共掺杂结构在自旋向下和向上两方向上都出现细的局域能级,两者态密度分布不对称;带隙内自旋向下方向上产生局域能级,共掺化合物表现出半金属性;能带结构显示两种共掺杂化合物仍为直接禁带半导体,价带顶随着N浓度的增加发生向低能方向移动,带隙明显增宽;共掺下的介电函数虚部主介电峰只在8.58 eV
    In this paper we use first-principles full potential linearized augmented plane wave method (FP-LAPW) to inwestigate density of states (DOS), band structure and optical properties of the materials that doped with In and N. The results show that the doping structure has fine locat levels in both the spin-down direction and the spin-up direction and both state densities are symmetrical. The local levels are produced in the spin-down direction in the band gap, and co-doped compounds show being semi-metallic. The energy band structure indicates that the two co-doped compounds are still direct band gap semiconductors. The top of valence band shifts toward the low energy with the increase of the concentration of N, so obviously the band gap is widened. The main dielectric peak of imaginary part of dielectric function exists only at 8.58 eV, the position of main peak shifts to ward the right and the peak intensity increases significantly. The static dielectric constants of two different concentrations of N-doped structure also significantly increase, and a strong interaction takes place between the states of N 2p and In 5s. The number of peaks of co-doped absorption spectra reduces and the range of absorption wavelength is broadened.
    • 基金项目: 国家自然科学基金(批准号:60471042)、山东省自然科学基金(批准号: ZR2010EL017)、济南大学博士基金(批准号: xbs1043)资助的课题.
    [1]

    Dolbec R, El Khakani M A, Serventi A M, Trudeau M , Saint-Jacques R G 2002 Thin Solid Films 419 230

    [2]

    Aukkaravittayapun S, Wongtida N, Kasecwatin T, Charojrochkul S, Unnanon K, Chindaudom K 2006 Thin Solid Films 496 117

    [3]

    Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. Part 2 38 166

    [4]

    Yamamoto T, Katayama Y H 2001 Physica B 302 155

    [5]

    Du J, Ji Z G 2007 Acta Phys. Sin. 56 2388 (in Chinese) [杜 娟、 季振国 2007 物理学报 56 2388]

    [6]

    Bian J M, Li X M, Gao X D, Yu W D, Chen L D 2004 Appl. Phys. Lett. 84 541

    [7]

    Chen L L, Ye Z Z, Lu J G, Chu P K 2006 Appl. Phys. Lett. 89 252113

    [8]

    Ye H B, Kong J F, Shen W Z, Zhao J L, Li X M 2007 Appl. Phys. Lett. 90 102115

    [9]

    Yuan N Y, Li J H, Fan L N, Wang X Q, Xie J S 2006 Acta Phys. Sin. 55 3581(in Chinese)[袁宁一、 李金华、 范利宁、 王秀琴、 谢建生 2006 物理学报 55 3581]

    [10]

    Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828(in Chinese)[赵慧芳、 曹全喜、 李建涛 2008 物理学报 57 5828]

    [11]

    Chen K, Fan G H, Zhang Y, Ding S F 2008 Acta Phys. Sin. 57 3138 (in Chinese) [陈 琨、 范广涵、 章 勇、 丁少锋 2008 物理学报 57 3138] 〖12] Zhao L, Lu P F, Yu Z Y, Liu Y M, Wang D L, Ye H 2010 Chin. Phys. B 19 056104

    [12]

    Zuo C Y, Wen J, Bai Y L 2010 Chin. Phys. B 19 047101

    [13]

    Zhang F Y, You J Q, Zeng Z, Zhong G H 2007 Chin. Phys. 16 3815

    [14]

    Zhang F C, Zhang Z Y, Zhang W H, Yan J F, Yong J N 2009 Chin. Phys. B 18 2508

    [15]

    Yu F, Wang P J, Zhang C W F,2009 J. University of Jinan (Sci. Tech.) Ed. 23 414 (in Chinese) [于 峰、 王培吉、 张昌文 2009 济南大学学报(自然科学版) 23 414]

    [16]

    Yu F, Wang P J, Zhang C W 2011 Acta Phys. Sin. 60 023101 (in Chinese) [于 峰、 王培吉、 张昌文 2011 物理学报 60 023101]

    [17]

    Yu F, Wang P J, Zhang C W 2010 Acta Phys. Sin. 59 7277(in Chinese) [于 峰、 王培吉、 张昌文 2010 物理学报 59 7277]

    [18]

    Thangaraju B 2002 Thin Solid Films 402 71

    [19]

    Hazen R M, Finger L W 1981 J. Phys. Chem. Solid 42 143

    [20]

    Bolzan A A, Fong C, Kennedy B J, Howard C J 1997 Acta Cryst. B 53 373

    [21]

    Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong C J 2008 Acta Phys. Sin. 57 6520 (in Chinese) [段满益、 徐 明、 周海平、 陈青云、 胡志刚、 董成军 2008 物理学报 57 6520]

  • [1]

    Dolbec R, El Khakani M A, Serventi A M, Trudeau M , Saint-Jacques R G 2002 Thin Solid Films 419 230

    [2]

    Aukkaravittayapun S, Wongtida N, Kasecwatin T, Charojrochkul S, Unnanon K, Chindaudom K 2006 Thin Solid Films 496 117

    [3]

    Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. Part 2 38 166

    [4]

    Yamamoto T, Katayama Y H 2001 Physica B 302 155

    [5]

    Du J, Ji Z G 2007 Acta Phys. Sin. 56 2388 (in Chinese) [杜 娟、 季振国 2007 物理学报 56 2388]

    [6]

    Bian J M, Li X M, Gao X D, Yu W D, Chen L D 2004 Appl. Phys. Lett. 84 541

    [7]

    Chen L L, Ye Z Z, Lu J G, Chu P K 2006 Appl. Phys. Lett. 89 252113

    [8]

    Ye H B, Kong J F, Shen W Z, Zhao J L, Li X M 2007 Appl. Phys. Lett. 90 102115

    [9]

    Yuan N Y, Li J H, Fan L N, Wang X Q, Xie J S 2006 Acta Phys. Sin. 55 3581(in Chinese)[袁宁一、 李金华、 范利宁、 王秀琴、 谢建生 2006 物理学报 55 3581]

    [10]

    Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828(in Chinese)[赵慧芳、 曹全喜、 李建涛 2008 物理学报 57 5828]

    [11]

    Chen K, Fan G H, Zhang Y, Ding S F 2008 Acta Phys. Sin. 57 3138 (in Chinese) [陈 琨、 范广涵、 章 勇、 丁少锋 2008 物理学报 57 3138] 〖12] Zhao L, Lu P F, Yu Z Y, Liu Y M, Wang D L, Ye H 2010 Chin. Phys. B 19 056104

    [12]

    Zuo C Y, Wen J, Bai Y L 2010 Chin. Phys. B 19 047101

    [13]

    Zhang F Y, You J Q, Zeng Z, Zhong G H 2007 Chin. Phys. 16 3815

    [14]

    Zhang F C, Zhang Z Y, Zhang W H, Yan J F, Yong J N 2009 Chin. Phys. B 18 2508

    [15]

    Yu F, Wang P J, Zhang C W F,2009 J. University of Jinan (Sci. Tech.) Ed. 23 414 (in Chinese) [于 峰、 王培吉、 张昌文 2009 济南大学学报(自然科学版) 23 414]

    [16]

    Yu F, Wang P J, Zhang C W 2011 Acta Phys. Sin. 60 023101 (in Chinese) [于 峰、 王培吉、 张昌文 2011 物理学报 60 023101]

    [17]

    Yu F, Wang P J, Zhang C W 2010 Acta Phys. Sin. 59 7277(in Chinese) [于 峰、 王培吉、 张昌文 2010 物理学报 59 7277]

    [18]

    Thangaraju B 2002 Thin Solid Films 402 71

    [19]

    Hazen R M, Finger L W 1981 J. Phys. Chem. Solid 42 143

    [20]

    Bolzan A A, Fong C, Kennedy B J, Howard C J 1997 Acta Cryst. B 53 373

    [21]

    Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong C J 2008 Acta Phys. Sin. 57 6520 (in Chinese) [段满益、 徐 明、 周海平、 陈青云、 胡志刚、 董成军 2008 物理学报 57 6520]

计量
  • 文章访问数:  7265
  • PDF下载量:  757
  • 被引次数: 0
出版历程
  • 收稿日期:  2010-08-03
  • 修回日期:  2010-09-16
  • 刊出日期:  2011-03-05

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