Ag-N共掺p型ZnO的第一性原理研究

李万俊; 方亮; 秦国平; 阮海波; 孔春阳; 郑继; 卞萍; 徐庆; 吴芳

doi:10.7498/aps.62.167701

摘要

采用基于密度泛函理论的第一性原理赝势法对Ag-N共掺杂ZnO体系以及间隙N和间隙H掺杂p型ZnO: (Ag, N)体系的缺陷形成能和离化能进行了研究. 结果表明, 在AgZn和NO所形成的众多受主复合体中, AgZn-NO受主对不仅具有较低的缺陷形成能同时其离化能也相对较小, 因此, AgZn-NO受主对的形成是Ag-N共掺ZnO体系实现p型导电的主要原因. 研究发现, 当ZnO: (Ag, N)体系有额外间隙N原子存在时, AgZn-NO受主对容易与Ni形成AgZn-(N2)m O施主型缺陷, 该施主缺陷的形成降低了Ag-N共掺ZnO的掺杂效率因而不利于p型导电. 当间隙H引入到ZnO: (Ag, N)体系时, Hi易与AgZn-NO受主对形成受主-施主-受主复合结构(AgZn-Hi-NO), 此复合体的形成不仅提高了AgZn-NO受主对在ZnO中的固溶度, 同时还能使其受主能级变得更浅而有利于p型导电. 因此, H辅助Ag-N共掺ZnO可能是一种有效的p型掺杂手段.

关键词:

Abstract

The formation energies and ionization energies of Ag-N dual-doped ZnO and interstitial N and H monodoped ZnO:(Ag,N) are investigated from the firstprinciples pseudo-potential approach based on density functional theory. It is found that AgZn-NO accepter pair has lower formation energy and ionization energy than Ag-N related to acceptor clusters, which demonstrates that the p-type conductivity of Ag-N dual-doped ZnO system is mainly attributed to the formation of the accepter pairs. Moreover, when ZnO:(Ag,N) system has additional N atoms in some interstitial sites of ZnO crystal, interstitial N atom and AgZn-NO accepter pair prefer to bind together to form AgZn-(N2)O donor complex which lowers doping efficiency, which is not conducive to p-type conductivity. For H doping in the ZnO:(Ag,N) system, the interstitial H atoms also prefer to bind to the AgZn-NO accepter pair, forming acceptor-donor-acceptor (AgZn-H#em/em#-NO) triplet, which not only enhances the incorporation of acceptors (AgZn-NO) but also gives rise to a shallower acceptor level in the band gap in p-type ZnO crystal. Thus, it is suggested that H-assisted Ag-N codoping is an effective method of p-type doping in ZnO.

Keywords:

作者及机构信息

1.
重庆大学物理学院, 重庆 401331;

2.
重庆师范大学物理与电子工程学院, 重庆 401331;

3.
重庆市光电功能材料重点实验室, 重庆 401331;

4.
重庆文理学院材料交叉学科研究中心, 重庆 402168

基金项目: 国家自然科学基金(批准号: 11075314, 50942021, 11247316, 11247317)和重庆市自然科学基金(批准号: 2011BA4031, 2013jjB0023)资助的课题.

Authors and contacts

1.
College of Physics, Chongqing University, Chongqing 401331, China;

2.
College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 401331, China;

3.
Key Laboratory of Optoelectronic Functional Materials of Chongqing, Chongqing 401331, China;

4.
Research Center for Materials Interdisciplinary Sciences, Chongqing University of Arts and Sciences, Chongqing 402168, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11075314, 5094202, 111247316, 11247317) and the Natural Science Foundation of Chongqing City, China (Grant Nos. 2011BA4031, 2013jjB0023).

参考文献

[1]	Look D C, Reynolds D C, Sizelove J R, Jones R L, Litton C W, Gantwell G, Harsch W C 1998 Solid State Commun. 105 399
[2]	Tang Z K, Wong G K L, Yu P, Kawasaki M, Ohtomo A, Koinuma, Segawa Y 1998 Appl. Phys. Lett. 72 3270
[3]	Tsukazaki A, Ohtomo A, Onuma T, Ohtani M, Makino T, Sumiya M, Ohtani K, Chichibu S F, Fuke S, Segawa Y, Ohno H, Koinuma H, Kawasaki M 2005 Nature Mater. 4 42
[4]	Yao G R, Fan G H, Zheng S W, Ma J H, Chen J, Zhang Y, Li S T, Su S C, Zhang T 2012 Acta Phys. Sin. 61 176105 (in Chinese) [姚光锐, 范广涵, 郑树文, 马佳洪, 陈峻, 章勇, 李述体, 宿世臣, 张涛 2012 61 17605]
[5]	Lu J G, Zhang Y Z, Ye Z Z, Zhu L P, Wang L, Zhao B H 2006 Appl. Phys. Lett. 88 222114
[6]	Zhang Y Z, Lu J G, Ye Z Z, He H P, Chen L L, Zhao B H 2009 Chin. Phys. Lett. 26 046103
[7]	Zhang B Y, Yao B, Li Y F, Zhang Z Z, Li B H, Shan C X, Zhao D X, Shen D Z 2010 Appl. Phys. Lett. 97 222101
[8]	Gai Y Q, Tang G, Li J B 2011 J. Phys. Chem. Solids 72 725
[9]	Tang X, Cheng X F, Wagner D, Lu H F, Zhang Q Y 2011 J. Appl. Phys. 110 013711
[10]	Liu J S, Shan C X, Shen H, Li B H, Zhang Z Z, Liu L, Zhang L G, Shen D Z 2012 Appl. Phys. Lett. 101 011106
[11]	Kobayashi A, Sankey O F, Dow J D 1983 Phys. Rev. B 28 946
[12]	Park C H, Zhang S B, Wei S 2002 Phys. Rev. B 66 073202
[13]	Yan Y F, Al-Jassim M M, Wei S H 2006 Appl. Phys. Lett. 89 181912
[14]	Li Y L, Zhao X, Fan W L 2011 J. Phys. Chem. C 115 3552
[15]	Wang B, Zhao Y, Min J H, Sang W B 2009 Appl. Phys. A 94 715
[16]	Duan L, Zhang W X, Yu X C, Jiang Z Q, Luan L J, Chen Y N, Li D L 2012 Appl. Surf. Sci. 258 10064
[17]	Duan L, Zhang W X, Yu X C, Wang P, Jiang Z Q, Luan L J, Chen Y N, Li D L 2013 Solid State Commun. 157 45
[18]	Yan Z, Ma Y P, Deng P R, Yu Z S, Liu C, Song Z T 2010 Appl. Surf. Sci. 256 2289
[19]	Li W J, Kong C Y, Qin G P, Ruan H B, Yang T Y, Meng X D, Zhao Y H, Liang W W, Fang L 2012 Sci. Sin. -Phys. Mech. Astrom. 42 819 (in Chinese) [李万俊, 孔春阳, 秦国平, 阮海波, 杨天勇, 孟祥丹, 赵永红, 梁薇薇, 方亮 2012 中国科学物理学力学天文学 42 819]
[20]	van de Walle C G 2000 Phys. Pev. Lett. 85 1012
[21]	Wu Y Y, Zou C W, Xu P S 2006 Acta Phys. Sin. 55 5466 (in Chinese) [武煜宇, 邹崇文, 徐彭寿 2006 55 5466]
[22]	Yang Y T, Wu J, Cai Y R, Ding R X, Song J X, Shi L C 2008 Acta Phys. Sin. 57 7151 (in Chinese) [杨银堂, 武军, 蔡玉荣, 丁瑞雪, 宋久旭, 石立春 2008 57 7151]
[23]	Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[24]	Zhang S B, Northrup J E 1991 Phys. Rev. Lett. 67 2339
[25]	Liu B, Gu M, Liu X L, Huang S M, Ni C 2010 Appl. Phys. Lett. 97 122101
[26]	Lide D R 2007-2008 CRC Handbook of Chemistry and Physics (88th Ed.) (Boca Raton: CRC Press)
[27]	Huang D, Zhao Y J, Chen D H, Shao Y Z 2008 Appl. Phys. Lett. 92 182509
[28]	Volnianska O, Boguslawski P, Kaczkowski J, Jakubas P, Jezierski A, Kaminska E 2009 Phys. Rev. B 80 245212
[29]	van Schilfgaarde M, Mryasov O N 2001 Phys. Rev. B 63 233205
[30]	Furthmller J, Hachenberg F, Schleife A, Rogers D, Hosseini Teherani F, Bechstedt F 2012 Appl. Phys. Lett. 100 022107
[31]	Janotti A, van de Walle C G 2007 Phys. Rev. B 76 165202
[32]	Li W J, Kong C Y, Ruan H B, Qin G P, Huang G J, Yang T Y, Liang W W, Zhao Y H, Meng X D, Yu P, Cui Y T, Fang L 2012 Solid State Commun. 152 147
[33]	Lee E C, Chang K J 2004 Phys. Rev. B 70 115210
[34]	Yamamoto T, Katayama-Yoshida H 1999 Jpn. J. Appl. Phys. 38 L166

施引文献

[1]	Look D C, Reynolds D C, Sizelove J R, Jones R L, Litton C W, Gantwell G, Harsch W C 1998 Solid State Commun. 105 399
[2]	Tang Z K, Wong G K L, Yu P, Kawasaki M, Ohtomo A, Koinuma, Segawa Y 1998 Appl. Phys. Lett. 72 3270
[3]	Tsukazaki A, Ohtomo A, Onuma T, Ohtani M, Makino T, Sumiya M, Ohtani K, Chichibu S F, Fuke S, Segawa Y, Ohno H, Koinuma H, Kawasaki M 2005 Nature Mater. 4 42
[4]	Yao G R, Fan G H, Zheng S W, Ma J H, Chen J, Zhang Y, Li S T, Su S C, Zhang T 2012 Acta Phys. Sin. 61 176105 (in Chinese) [姚光锐, 范广涵, 郑树文, 马佳洪, 陈峻, 章勇, 李述体, 宿世臣, 张涛 2012 61 17605]
[5]	Lu J G, Zhang Y Z, Ye Z Z, Zhu L P, Wang L, Zhao B H 2006 Appl. Phys. Lett. 88 222114
[6]	Zhang Y Z, Lu J G, Ye Z Z, He H P, Chen L L, Zhao B H 2009 Chin. Phys. Lett. 26 046103
[7]	Zhang B Y, Yao B, Li Y F, Zhang Z Z, Li B H, Shan C X, Zhao D X, Shen D Z 2010 Appl. Phys. Lett. 97 222101
[8]	Gai Y Q, Tang G, Li J B 2011 J. Phys. Chem. Solids 72 725
[9]	Tang X, Cheng X F, Wagner D, Lu H F, Zhang Q Y 2011 J. Appl. Phys. 110 013711
[10]	Liu J S, Shan C X, Shen H, Li B H, Zhang Z Z, Liu L, Zhang L G, Shen D Z 2012 Appl. Phys. Lett. 101 011106
[11]	Kobayashi A, Sankey O F, Dow J D 1983 Phys. Rev. B 28 946
[12]	Park C H, Zhang S B, Wei S 2002 Phys. Rev. B 66 073202
[13]	Yan Y F, Al-Jassim M M, Wei S H 2006 Appl. Phys. Lett. 89 181912
[14]	Li Y L, Zhao X, Fan W L 2011 J. Phys. Chem. C 115 3552
[15]	Wang B, Zhao Y, Min J H, Sang W B 2009 Appl. Phys. A 94 715
[16]	Duan L, Zhang W X, Yu X C, Jiang Z Q, Luan L J, Chen Y N, Li D L 2012 Appl. Surf. Sci. 258 10064
[17]	Duan L, Zhang W X, Yu X C, Wang P, Jiang Z Q, Luan L J, Chen Y N, Li D L 2013 Solid State Commun. 157 45
[18]	Yan Z, Ma Y P, Deng P R, Yu Z S, Liu C, Song Z T 2010 Appl. Surf. Sci. 256 2289
[19]	Li W J, Kong C Y, Qin G P, Ruan H B, Yang T Y, Meng X D, Zhao Y H, Liang W W, Fang L 2012 Sci. Sin. -Phys. Mech. Astrom. 42 819 (in Chinese) [李万俊, 孔春阳, 秦国平, 阮海波, 杨天勇, 孟祥丹, 赵永红, 梁薇薇, 方亮 2012 中国科学物理学力学天文学 42 819]
[20]	van de Walle C G 2000 Phys. Pev. Lett. 85 1012
[21]	Wu Y Y, Zou C W, Xu P S 2006 Acta Phys. Sin. 55 5466 (in Chinese) [武煜宇, 邹崇文, 徐彭寿 2006 55 5466]
[22]	Yang Y T, Wu J, Cai Y R, Ding R X, Song J X, Shi L C 2008 Acta Phys. Sin. 57 7151 (in Chinese) [杨银堂, 武军, 蔡玉荣, 丁瑞雪, 宋久旭, 石立春 2008 57 7151]
[23]	Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[24]	Zhang S B, Northrup J E 1991 Phys. Rev. Lett. 67 2339
[25]	Liu B, Gu M, Liu X L, Huang S M, Ni C 2010 Appl. Phys. Lett. 97 122101
[26]	Lide D R 2007-2008 CRC Handbook of Chemistry and Physics (88th Ed.) (Boca Raton: CRC Press)
[27]	Huang D, Zhao Y J, Chen D H, Shao Y Z 2008 Appl. Phys. Lett. 92 182509
[28]	Volnianska O, Boguslawski P, Kaczkowski J, Jakubas P, Jezierski A, Kaminska E 2009 Phys. Rev. B 80 245212
[29]	van Schilfgaarde M, Mryasov O N 2001 Phys. Rev. B 63 233205
[30]	Furthmller J, Hachenberg F, Schleife A, Rogers D, Hosseini Teherani F, Bechstedt F 2012 Appl. Phys. Lett. 100 022107
[31]	Janotti A, van de Walle C G 2007 Phys. Rev. B 76 165202
[32]	Li W J, Kong C Y, Ruan H B, Qin G P, Huang G J, Yang T Y, Liang W W, Zhao Y H, Meng X D, Yu P, Cui Y T, Fang L 2012 Solid State Commun. 152 147
[33]	Lee E C, Chang K J 2004 Phys. Rev. B 70 115210
[34]	Yamamoto T, Katayama-Yoshida H 1999 Jpn. J. Appl. Phys. 38 L166

[1]	丁莉洁, 张笑天, 郭欣宜, 薛阳, 林常青, 黄丹. SrSnO₃作为透明导电氧化物的第一性原理研究. , 2023, 72(1): 013101. doi: 10.7498/aps.72.20221544
[2]	张梅玲, 陈玉红, 张材荣, 李公平. 内在缺陷与Cu掺杂共存对ZnO电磁光学性质影响的第一性原理研究. , 2019, 68(8): 087101. doi: 10.7498/aps.68.20182238
[3]	白静, 王晓书, 俎启睿, 赵骧, 左良. Ni-X-In(X=Mn,Fe和Co)合金的缺陷稳定性和磁性能的第一性原理研究. , 2016, 65(9): 096103. doi: 10.7498/aps.65.096103
[4]	陈立晶, 李维学, 戴剑锋, 王青. Mn-N共掺p型ZnO的第一性原理计算. , 2014, 63(19): 196101. doi: 10.7498/aps.63.196101
[5]	邓胜华, 姜志林. F, Na共掺杂p型ZnO的第一性原理研究. , 2014, 63(7): 077101. doi: 10.7498/aps.63.077101
[6]	郑树文, 范广涵, 张涛, 苏晨, 宋晶晶, 丁彬彬. 纤锌矿BexZn1-xO合金能隙弯曲系数的第一原理研究. , 2013, 62(3): 037102. doi: 10.7498/aps.62.037102
[7]	袁娣, 黄多辉, 罗华锋. Be, O共掺杂实现p型AlN的第一性原理研究. , 2012, 61(14): 147101. doi: 10.7498/aps.61.147101
[8]	姚光锐, 范广涵, 郑树文, 马佳洪, 陈峻, 章勇, 李述体, 宿世臣, 张涛. 第一性原理研究Te-N共掺p型ZnO. , 2012, 61(17): 176105. doi: 10.7498/aps.61.176105
[9]	彭丽萍, 夏正才, 杨昌权. 金属和非金属共掺杂锐钛矿相TiO2的第一性原理计算. , 2012, 61(12): 127104. doi: 10.7498/aps.61.127104
[10]	彭丽萍, 夏正才, 尹建武. 金红石相和锐钛矿相TiO2本征缺陷的第一性原理计算. , 2012, 61(3): 037103. doi: 10.7498/aps.61.037103
[11]	胡小颖, 田宏伟, 宋立军, 朱品文, 乔靓. Li-N, Li-2N共掺p型ZnO的第一性原理研究. , 2012, 61(4): 047102. doi: 10.7498/aps.61.047102
[12]	袁娣, 罗华锋, 黄多辉, 王藩侯. Zn,O共掺杂实现p型AlN的第一性原理研究. , 2011, 60(7): 077101. doi: 10.7498/aps.60.077101
[13]	袁娣, 黄多辉, 罗华峰, 王藩侯. Li, N双受主共掺杂实现p型ZnO的第一性原理研究. , 2010, 59(9): 6457-6465. doi: 10.7498/aps.59.6457
[14]	黄云霞, 曹全喜, 李智敏, 李桂芳, 王毓鹏, 卫云鸽. Al掺杂ZnO粉体的第一性原理计算及微波介电性质. , 2009, 58(11): 8002-8007. doi: 10.7498/aps.58.8002
[15]	陈琨, 范广涵, 章勇. Mn掺杂ZnO光学特性的第一性原理计算. , 2008, 57(2): 1054-1060. doi: 10.7498/aps.57.1054
[16]	唐立丹, 张跃. NH3气氛处理制备p型ZnO薄膜及性能表征. , 2008, 57(2): 1145-1149. doi: 10.7498/aps.57.1145
[17]	赵慧芳, 曹全喜, 李建涛. N，Ga共掺杂实现p型ZnO的第一性原理研究. , 2008, 57(9): 5828-5832. doi: 10.7498/aps.57.5828
[18]	杨银堂, 武军, 蔡玉荣, 丁瑞雪, 宋久旭, 石立春. p型K:ZnO导电机理的第一性原理研究. , 2008, 57(11): 7151-7156. doi: 10.7498/aps.57.7151
[19]	丁少锋, 范广涵, 李述体, 肖冰. 氮化铟p型掺杂的第一性原理研究. , 2007, 56(7): 4062-4067. doi: 10.7498/aps.56.4062
[20]	张金奎, 邓胜华, 金慧, 刘悦林. ZnO电子结构和p型传导特性的第一性原理研究. , 2007, 56(9): 5371-5375. doi: 10.7498/aps.56.5371

计量

文章访问数: 8081
PDF下载量: 17432
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板