Fe, Co, Ni掺杂GaSb的电子结构和光学性质

潘凤春; 林雪玲; 曹志杰; 李小伏

doi:10.7498/aps.68.20190290

摘要

运用第一性原理LDA+U方法(考虑了交换关联项的Hubbard U修正的局域密度近似方法)研究了过渡族金属X (X = Fe, Co, Ni)掺杂GaSb的电子结构和光学性质. 研究结果表明: X掺杂均能提升GaSb半导体材料对红外光区光子的吸收幅度, 并能有效提高GaSb材料的光催化性能; 过渡金属X在GaSb材料中主要以X替代Ga缺陷(X@Ga)的形式存在, X的电荷布居和键布居表明, X的掺入容易引起体系的晶格畸变, 由此产生的电偶极矩有利于光生电子-空穴对的分离, 从而提高材料的光催化性能; X掺杂引入的杂质能级位于0点费米能级附近, 因而掺杂体系复介电函数虚部在光子能量为0时就会有响应, 同时掺杂体系的静介电常数也得到了很大的提升; X的掺杂对GaSb体系的光学性能都有很大的改善, 但Ni掺入对改善GaSb材料的光催化特性最有利; 最佳Ni原子的掺杂摩尔浓度为10.94%, 均匀掺杂可以避免光生电子-空穴复合中心的形成, 此时光学吸收范围和吸收峰值都达到最大, 对材料的光催化性能最有利.

关键词:

Abstract

The electronic structures and optical properties of transition metal (TM, TM refers to Fe, Co, and Ni, respectively) doped GaSb are studied by the LDA+U method of the first-principles calculation. The results indicate that these TMs can enhance the absorption amplitudes of GaSb semiconductors in the infrared region, and improve the photocatalytic performances of GaSbs effectively. For the doped systems, TMs tend to substitute for Ga and form TM@Ga defect. The charge layout and bond population of TMs imply that the electric dipole moment induced by lattice distortion separates photoelectrons from holes to some degree, and consequently enhancing the photocatalytic performance. The impurity levels induced by TMs are close to the Fermi level, which illustrates that the imaginary part of complex dielectric function has the capability of response when the energy of photon is zero. Meanwhile, the static dielectric constant of the doped system is also enhanced compared with that of the un-doped system. The doped TMs can improve the optical properties of GaSb systems for three dopants effectively, but the Ni dopant is the best for the photocatalysis properties of GaSb in the three dopants. The further analysis shows that the uniform Ni can hinder the recombination of electron-hole pairs, and the optical absorption range and absorption peak are both biggest when Ni molar concentration is 10.94%, which is favorable for photocatalytic performance. Our results will extend the applications of GaSb to the fields of infrared thermal photovoltaic cells, infrared light detector, and infrared semiconductor laser.

Keywords:

作者及机构信息

宁夏大学物理与电子电气工程学院, 银川　750021

通信作者: 林雪玲, nxulxl@163.com

基金项目: 国家自然科学基金(批准号: 11764032, 51801107)、宁夏大学自然科学基金(批准号: ZR18008)和西部一流大学重大创新项目(批准号: ZKZD2017006)资助的课题.

Authors and contacts

School of Physics and Electronic-Electrical Engineering, Ningxia University, Yinchuan 750021, China

Corresponding author: Lin Xue-Ling, nxulxl@163.com

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11764032, 51801107), the Natural Science Foundation of Ningxia University, China (Grant No. ZR18008), and the Important Innovation Projects for Building First-class University in China’s Western Region (Grant No. ZKZD2017006).

文章全文 : translate this paragraph

参考文献

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施引文献

图 1 GaSb超晶胞结构

Fig. 1. Structure of GaSb supercell.

下载: 全尺寸图片幻灯片

图 2 包含(a) X@Ga和(b) X@Sb体系的光学吸收谱

Fig. 2. Absorption spectra of (a) X@Ga and (b) X@Sb, respectively.

下载: 全尺寸图片幻灯片

图 3 X@Ga和未掺杂GaSb体系的能带结构

Fig. 3. Band structure of X@Ga and undoped GaSb systems, respectively.

下载: 全尺寸图片幻灯片

图 4 介电函数实部

Fig. 4. Real part of the dielectric function.

下载: 全尺寸图片幻灯片

图 5 介电函数虚部

Fig. 5. Virtual part of the dielectric function.

下载: 全尺寸图片幻灯片

图 6 反射光谱

Fig. 6. Reflectivity of GaSb and X-doped systems.

下载: 全尺寸图片幻灯片

图 7 不同浓度Ni掺杂的光学吸收谱

Fig. 7. Optical absorption spectra of different Ni-doped density.

下载: 全尺寸图片幻灯片

图 8 S1, S2, S3和S4结构体系的光学吸收谱

Fig. 8. Optical absorption spectrum of S1, S2, S3 and S4 configuration.

下载: 全尺寸图片幻灯片

表 1 X@Ga和X@Sb缺陷的形成能

Table 1. Formation energy of X@Ga and X@Sb defects.

Defects
Fe@Ga Co@Ga Ni@Ga Fe@Sb Co@Sb Ni@Sb

E_formation　/eV 3.0352 2.6561 0.1427 4.1055 3.3773 1.0454

下载: 导出CSV

表 2 GaSb和X掺杂体系的Mulliken布居分析

Table 2. Mulliken population of GaSb and X-doped systems.

Atomic Charge Bond Population Length

GaSb Ga 0.03 Ga—Sb 0.51 2.6297
Sb –0.03
Fe doped Fe 0.45 Fe—Sb 0.83 2.3936
Co doped Co 0.56 Co—Sb 0.80 2.3972
Ni doped Ni 0.58 Ni—Sb 0.78 2.4344

下载: 导出CSV

表 3 S1, S2, S3和S4掺杂结构优化后体系的总能量

Table 3. Total energies of relaxed S1, S2, S3 and S4 configurations.

结构
S1 S2 S3 S4

总能量
E/eV –65569.778 –65669.549 –65669.235 –65669.152

下载: 导出CSV

map

[1]	Qiu K, Hayden A C S 2006 Energy Convers. Manage 47 365 Google Scholar
[2]	Bitnar, Bernd 2003 Semicond. Sci. Technol. 18 S221 Google Scholar
[3]	Ferrari C, Melino F, Bosi M 2013 Sol. Energy Mater. Sol. Cells 113 20 Google Scholar
[4]	Attolini G, Bosi M, Ferrari C, Melino F 2013 Appl. Energy 103 618 Google Scholar
[5]	王跃, 刘国军, 李俊承, 安宁, 李占国, 王玉霞, 魏志鹏 2012 中国激光 39 0102010 Wang Y, Liu G J, Li J C, An N, Li Z G, Wang Y X, Wei Z P 2012 Chin. J. Lasers 39 0102010
[6]	Klipstein P C, Livneh Y, Glozman A, Grossman S, Klin O, Snapi N, Weiss E 2014 J. Electron. Mater. 43 2984 Google Scholar
[7]	del Alamo J A 2011 Nature 479 317 Google Scholar
[8]	Klipstein P C, Livneh Y, Klin O, Grossman S, Snapi N, Glozman A, Weiss E 2013 Infrared Phys. Technol. 59 53 Google Scholar
[9]	Baril N, Bandara S, Hoeglund L, Henry N, Brown A, Billman C, Maloney P, Nallon E, Tidrow M, Pellegrino J 2015 Infrared Phys. Technol. 70 58 Google Scholar
[10]	Delmas M, Rossignol R, Rodriguez J B, Christol P 2017 Superlattices Microstruct. 104 402 Google Scholar
[11]	Henry N C, Brown A, Knorr D B, Baril N, Nallon E, Lenhart J, Tidrow M, Bandara S 2016 Appl. Phys. Lett. 108 011606 Google Scholar
[12]	Huang Y, Xiong M, Wu Q, Dong X, Zhao Y C, Shi W H, Miao X H, Zhang B S 2017 IEEE J. Quantum Electron. 53 1
[13]	Zhang Z K, Pan W W, Liu J L, Lei W 2019 Chin. Phys. B 28 018103 Google Scholar
[14]	魏相飞, 何锐, 张刚, 刘向远 2018 67 187301 Google Scholar Wei X F, He R, Zhang G, Liu X Y 2018 Acta Phys. Sin. 67 187301 Google Scholar
[15]	Vurgaftman I, Meyer J R, Ram-Mohan L R 2001 J. Appl. Phys. 89 5815 Google Scholar
[16]	Khvostikov V P, Khvostikova O A, Gazaryan P Y, Sorokina S V, Potapovich N S, Malevskaya A V, Kaluzhniy N A, Shvarts M, Andreev V M 2007 J. Energy Eng. 129 291 Google Scholar
[17]	Vlasov A S, Khvostikov V P, Karlina L B, et al. 2013 Technol. Phys. 58 1034 Google Scholar
[18]	Wang Y, Chen N F, Zhang X W, Huang T M, Yin Z G, Wang Y S, Zhang H 2010 Sol. Energy Mater. Sol. Cells 94 1704 Google Scholar
[19]	Kim J M, Dutta P S, Brown E, Borrego J M, Greiff P 2013 Semicond. Sci. Technol. 28 065002 Google Scholar
[20]	Cederberg J G, Blaich J D, Girard G R, Lee S R, Nelson D P, Murray C S 2008 J. Cryst. Growth 310 3453 Google Scholar
[21]	Krier A, Yin M, Marshall A R J, Krier S E 2016 J. Electron. Mater. 45 1 Google Scholar
[22]	Qiu K, Hayden A C S 2014 Energy Convers. Manage. 79 54 Google Scholar
[23]	Qiu K, Hayden A C S, Mauk M G, Sulima O V 2006 Sol. Energy Mater. Sol. Cells 90 68 Google Scholar
[24]	Liu Z, Qiu K 2017 Energy 141 892
[25]	Peng X, Zhang B, Li G, Zou J, Zhu Z, Cai Z 2011 Infrared Phys. Technol. 54 454 Google Scholar
[26]	Lou Y Y, Zhang X L, Huang A B, Wang Y 2017 Sol. Energy Mater. Sol. Cells 172 124 Google Scholar
[27]	Tang L, Fraas L M, Liu Z, Xu C, Chen X 2016 IEEE Trans. Electron Devices 63 3591 Google Scholar
[28]	Li M Z, Chen X L, Li H L, Zhang X H, Qi Z Y, Wang X X, Fan P, Zhang Q L, Zhu X L, Zhuang X J 2018 Chin. Phys. B 27 078101 Google Scholar
[29]	Ye H, Tang L, Li K 2013 Semicond. Sci. Technol. 28 015001 Google Scholar
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[31]	张丽丽, 夏桐, 刘桂安, 雷博程, 赵旭才, 王少霞, 黄以能 2019 68 017401 Google Scholar Zhang L L, Xia T, Liu G A, Lei B C, Zhao X C, Wang S X, Huang Y N 2019 Acta Phys. Sin. 68 017401 Google Scholar
[32]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244 Google Scholar
[33]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter 14 2717 Google Scholar
[34]	Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748 Google Scholar
[35]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[36]	林雪玲, 潘凤春, 孙建军 2018 山东师范大学学报(自然科学版) 33 328 Google Scholar Lin X L, Pan F C, Sun J J 2018 J. Shandong Normal Univ. (Nat. Sci.) 33 328 Google Scholar
[37]	Zota C B, Kim S H, Yokoyama M, Takenaka M, Takagi S 2012 Appl. Phys. Express 5 071201 Google Scholar
[38]	Yokoyama M, Nishi K, Kim S, Yokoyama H, Takenaka M, Takagi S 2014 Appl. Phys. Lett. 104 093509 Google Scholar
[39]	Tu N T, Hai P N, Anh L D, Tanaka M 2014 Appl. Phys. Lett. 105 132402 Google Scholar
[40]	Tu N T, Hai P N, Anh L D, Tanaka M 2016 Appl. Phys. Lett. 108 192401 Google Scholar
[41]	Lin X L, Pan F C 2019 Mater. Res. Express 6 015901
[42]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[43]	黄昆 1988 固体物理学 (北京: 高等教育出版社) 第437−452页 Huang K 1988 Solid State Physics (Beijing: Higher Education Press) pp437−452 (in Chinese)
[44]	Abdellatif S, Ghannam R, Khalil A S G 2014 Appl. Opt. 53 3294 Google Scholar
[45]	李丹之 1999 42 2349 Google Scholar Li D Z 1999 Acta Phys. Sin. 42 2349 Google Scholar
[46]	Ordal M A, Bell R J, Alexander R W, Long L L, Querry M R 1985 Appl. Opt. 24 4493 Google Scholar
[47]	刘恩科, 朱秉升, 罗晋生, 亢润民, 屠善洁 1997 半导体物理学 (北京: 国防工业出版社) 第259页 Liu K E, Zhu B S, Luo J S, Kang R M, Tu S J 1997 Semiconductor Physics (Beijing: National Defense Industry Press) p259 (in Chinese)

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[20]	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. , 2007, 56(9): 5359-5365. doi: 10.7498/aps.56.5359

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Fe, Co, Ni掺杂GaSb的电子结构和光学性质