First-principles study of electronic and optical properties of sulfur-doped zinc oxide nanowires

HUANG Jungang; FANG Yimei; JIANG Yinhe; ZHENG Kai; CHEN Kaixuan; CHENG Meijuan; LIN Qiubao

doi:10.7498/aps.74.20250495

Abstract

Based on first-principles calculations within the framework of density functional theory, the structural features, electronic and optical properties of sulfur-doped ZnO nanowires are systematically investigated in this work, revealing the regulation mechanism of doping on material performance. The results show that sulfur incorporation induces local lattice distortions in ZnO, resulting in a substitutional doping structure. These structural modifications significantly affect the electronic properties, causing the Fermi level to shift toward the bottom of the conduction band and a redshift in the band gap. Importantly, the orbital-projected band structures reveal that the 3p orbitals of sulfur generate impurity states near the top of the valence band, thereby enhancing both carrier concentration and mobility. Furthermore, sulfur doping leads to a notable change in the optical properties, including the emergence of new characteristic peaks in both the real and imaginary parts of the dielectric function, as well as considerable increases in optical parameters such as the absorption coefficient, extinction coefficient, and reflectivity. Moreover, as the doping concentration increases, the changes in optical properties become more pronounced. Overall, this investigation offers valuable theoretical insights into optimizing the performance of sulfur-doped ZnO nanowires in optoelectronic applications, such as photodetectors and light-emitting diodes, revealing the intrinsic correlation mechanism between the microscopic electronic structure and the macroscopic optical response.

Keywords:

Authors and contacts

1.
School of Science, Jimei University, Xiamen 361021, China
2.
Xiamen Changelight Co. Ltd., Xiamen 361101, China

Corresponding author: CHENG Meijuan, meijuan@jmu.edu.cn ; LIN Qiubao, lqb@jmu.edu.cn

Funds: Project supported by the Natural Science Foundation of Fujian Province, China (Grant No. 2022J05159), the Natural Science Foundation of Xiamen, China (Grant No. 3502Z20227059), and the National Natural Science Foundation of China (Grant No. 12304083).

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References

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图 1 4种纳米线结构　(a) 六边形氧化锌纳米线结构; (b) 六角星形氧化锌纳米线结构; (c) 12个硫掺杂的六角星形纳米线结构(ZnSO); (d) 24个硫掺杂的六角星形纳米线结构(ZnSSO); 其中红球代表O原子, 灰球代表Zn原子, 黄球代表S原子

Figure 1. Four nanowire configurations: (a) Hexagonal ZnO; (b) star-shaped ZnO; (c) 12 S-doped star ZnO (ZnSO); (d) 24 S-doped star ZnO (ZnSSO). Atomic colors: O (red); Zn (gray); S (yellow).

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图 2 各高对称点Γ, Z, R对应的布里渊区位置, 轴向方向为(0001)

Figure 2. Locations within the Brillouin zone corresponding to the high-symmetry points Γ, Z, and R, with the axial direction along (0001).

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图 3 能带结构　(a) 六角星形氧化锌纳米线能带结构; (b) 12个硫掺杂的六角星形氧化锌纳米线结构(ZnSO); (c) 24个硫掺杂的六角星形氧化锌纳米线结构(ZnSSO); 高对称点Γ, Z, R对应的布里渊区位置分别为Γ (0, 0, 0), Z (0, 0, 0.5), R (0.5, 0.5, 0.5); s纳米线的轴向方向为(0001)

Figure 3. Band structures: (a) Star-shaped ZnO nanowire; (b) 12 S-doped star-shaped nanowire (ZnSO); (c) 24 S-doped star-shaped nanowire (ZnSSO). The high-symmetry points Γ, Z, and R correspond to the following positions in the Brillouin zone: Γ (0, 0, 0), Z (0, 0, 0.5), and R (0.5, 0.5, 0.5). The axial direction of the nanowire is (0001).

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图 4 GGA+U计算的能带结构　(a) 六角星形氧化锌纳米线能带结构; (b) 12个硫掺杂的六角星形氧化锌纳米线结构(ZnSO); (c) 24个硫掺杂的六角星形氧化锌纳米线结构(ZnSSO); 高对称点Γ, Z, R对应的布里渊区位置分别为Γ (0, 0, 0), Z (0, 0, 0.5), R (0.5, 0.5, 0.5); 纳米线的轴向方向为(0001)

Figure 4. Band structure of GGA+U calculations: (a) Star-shaped ZnO nanowire; (b) 12 S-doped star-shaped nanowire (ZnSO); (c) 24 S-doped star-shaped nanowire (ZnSSO). The high-symmetry points Γ, Z, and R correspond to the following positions in the Brillouin zone: Γ (0, 0, 0), Z (0, 0, 0.5), and R (0.5, 0.5, 0.5). The axial direction of the nanowire is (0001).

DownLoad: Full-Size Img PowerPoint

图 5 六角星形ZnO纳米线的原子轨道投影能带结构, 其中(a)为总的, (b)为O原子, (c)为Zn原子; 六角星形ZnSO纳米线的原子轨道投影能带结构, 其中(d)为总的, (e)为O原子, (f)为Zn原子, (g)为S原子; 六角星形ZnSSO纳米线的原子轨道投影能带结构, 其中(h)为总的, (i)为O原子, (j)为Zn原子, (k)为S原子. 高对称点Γ, Z, R对应的布里渊区位置分别为 Γ (0, 0, 0), Z (0, 0, 0.5), R (0.5, 0.5, 0.5); 纳米线的轴向方向为(0001)

Figure 5. Orbital-projected band structures of hexagonal star-shaped: (a)–(c) ZnO nanowire (total, O, Zn); (d)–(g) ZnSO nanowire (total, O, Zn, S); (h)–(k) ZnSSO nanowire (total, O, Zn, S). The high-symmetry points Γ, Z, and R correspond to the following positions in the Brillouin zone: Γ (0, 0, 0), Z (0, 0, 0.5), and R (0.5, 0.5, 0.5). The axial direction of the nanowire is (0001).

DownLoad: Full-Size Img PowerPoint

图 6 介电函数(实部和虚部)　(a) 六边形氧化锌纳米线; (b) 六角星形氧化锌纳米线; (c) 12个硫掺杂的六角星形纳米线(ZnSO); (d) 24个硫掺杂的六角星形纳米线(ZnSSO)

Figure 6. Dielectric functions (real and imaginary parts): (a) Hexagonal ZnO nanowire; (b) hexagonal star-shaped ZnO nanowire; (c) 12 S-doped star-shaped nanowire (ZnSO); (d) 24 S-doped star-shaped nanowire (ZnSSO).

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图 7 六边形ZnO与六角星形ZnO, ZnSO, ZnSSO纳米线的折射率随入射光能量的变化

Figure 7. Refractive indices of hexagonal ZnO nanowire, hexagonal star-shaped ZnO nanowire, 12 S-doped star-shaped nanowire (ZnSO), 24 S-doped star-shaped nanowire (ZnSSO) as a function of incident photon energy.

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图 8 六边形ZnO与六角星形ZnO, ZnSO, ZnSSO纳米线的消光系数随入射光能量的变化

Figure 8. Extinction coefficients of hexagonal ZnO nanowire, star-shaped ZnO nanowire, 12 S-doped star-shaped nanowire (ZnSO), 24 S-doped star-shaped nanowire (ZnSSO) as a function of incident photon energy.

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图 9 六边形ZnO与六角星形ZnO, ZnSO, ZnSSO纳米线的吸收系数

Figure 9. Absorption coefficients of hexagonal ZnO nanowire, star-shaped ZnO nanowire, 12 S-doped star-shaped nanowire (ZnSO), 24 S-doped star-shaped nanowire (ZnSSO).

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图 10 六边形ZnO与六角星形ZnO, ZnSO, ZnSSO纳米线的反射率

Figure 10. Reflectance spectra of hexagonal ZnO nanowire, star-shaped ZnO nanowire, 12 S-doped star-shaped nanowire (ZnSO), 24 S-doped star-shaped nanowire (ZnSSO).

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表 1 星形氧化锌纳米线(ZnO Star)、12个硫掺杂的六角星形纳米线(ZnSO)以及24个硫掺杂的六角星形纳米线结构(ZnSSO)的结构参数

Table 1. Structural parameters for hexagonal star-shaped ZnO, 12 S-doped star ZnO (ZnSO) and 24 S-doped star ZnO (ZnSSO).

Structural parameters	ZnO Star	ZnSO	ZnSSO
Lateral dimensions a, b/Å	33.0×33.0	33.0×33.0	30.0×30.0
Axial dimension c/Å	5.2065	5.2065	5.2065
Unit cell volume/Å³	5673.5	5673.5	4685.9
Number of O atoms	102	90	78
Number of S atoms	0	12	24
Number of Zn atoms	102	102	102

DownLoad: CSV

[1]	Djurišić Dr A B, Leung Y H 2006 Small 2 944 Google Scholar
[2]	Foreman J V, Li J Y, Peng H Y, Choi S, Everitt H O, Liu J 2006 Nano Lett. 6 1126 Google Scholar
[3]	Foreman J V, Everitt H O, Yang J, Liu J J 2007 Appl. Phys. Lett. 91 011902 Google Scholar
[4]	Özgür Ü, Alivov Y I, Liu C L, Teke A, Reshchikov M A, Doğan S, Avrutin V, Cho S J, Morkoç H 2005 J. Appl. Phys. 98 041301 Google Scholar
[5]	Triboulet R, Perrière J 2003 Prog. Cryst. Growth Charact. Mater. 47 65 Google Scholar
[6]	Greene L E, Law M, Tan D H, Montano M, Goldberger J, Somorjai G, Yang P D 2005 Nano Lett. 5 1231 Google Scholar
[7]	Huang M H, Wu Y, Feick H, Tran N, Weber E, Yang P 2001 Adv. Mater. 13 113 Google Scholar
[8]	Huang M H, Mao S, Feick H, Yan H Q, Wu Y Y, Kind H, Weber E, Russo R, Yang P D 2001 Science 292 1897 Google Scholar
[9]	Li S Y, Lin P, Lee C Y, Tseng T Y 2004 J. Appl. Phys. 95 3711 Google Scholar
[10]	Liu C H, Zapien J A, Yao Y, Meng X M, Lee C S, Fan S S, Lifshitz Y, Lee S T 2003 Adv. Mater. 15 838 Google Scholar
[11]	Yao B D, Chan Y F, Wang N 2002 Appl. Phys. Lett. 81 757 Google Scholar
[12]	Guo M, Diao P, Cai S M 2005 J. Solid State Chem. 178 1864 Google Scholar
[13]	Hartanto A B, Ning X, Nakata Y, Okada T 2004 Appl. Phys. A: Mater. Sci. Process. 78 299 Google Scholar
[14]	Liu B, Zeng H C 2003 J. Am. Chem. Soc. 125 4430 Google Scholar
[15]	Park W, Jun Y, Jung S, Yi G C 2003 Appl. Phys. Lett. 82 964 Google Scholar
[16]	Yu W D, Li X M, Gao X D 2004 Appl. Phys. Lett. 84 2658 Google Scholar
[17]	Delin A, Ravindran P, Eriksson O, Wills J M 1998 Int. J. Quantum Chem. 69 349 Google Scholar
[18]	Ravindran P, Delin A, Johansson B, Eriksson O, Wills J M 1999 Phys. Rev. B 59 1776 Google Scholar
[19]	Lucarelli A, Lupi S, Calvani P, Maselli P, De Marzi G, Roy P, Saini N L, Bianconi A, Ito T, Oka K 2002 Phys. Rev. B 65 054551 Google Scholar
[20]	Karazhanov S Z, Ravindran P, Kjekshus A, Fjellvåg H, Svensson B G 2007 Phys. Rev. B 75 155104 Google Scholar
[21]	Kong F J, Jiang G 2009 Physica B 404 2340 Google Scholar
[22]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[23]	Schmidt-Mende L, Macmanus-Driscoll J L 2007 Mater. Today 10 40 Google Scholar
[24]	Choi A, Kim K, Jung H I, Lee S Y 2010 Sens. Actuat. B 148 577 Google Scholar
[25]	Shi L H, Chen J, Zhang G, Li B W 2012 Phys. Lett. A 376 978 Google Scholar
[26]	Zhao Q D, Xie T F, Peng L L, Lin Y H, Wang P, Peng L, Wang D J 2007 J. Phys. Chem. C 111 17136 Google Scholar
[27]	Mousavi S H, Haratizadeh H, Kitai A H 2011 Mater. Lett. 65 2470 Google Scholar
[28]	Cho J, Lin Q B, Yang S, Simmons J G, Cheng Y W, Lin E, Yang J Q, Foreman J V, Everitt H O, Yang W T, Kim J, Liu J 2012 Nano Res. 5 20 Google Scholar
[29]	Lin Q B, Wu S Q, Zhu Z Z 2016 AIP Adv. 6 095219 Google Scholar
[30]	Kresse G, Hafner J 1993 Phys. Rev. B 48 13115 Google Scholar
[31]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[32]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[33]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244 Google Scholar
[34]	Ma Y, Yan H, Yu X X, Gong P, Li Y L, Ma W D, Fang X Y 2024 J. Appl. Phys. 135 054101 Google Scholar
[35]	Goh E S, Mah J W, Yoon T L 2017 Comput. Mater. Sci. 138 111 Google Scholar
[36]	Harun K, Salleh N A, Deghfel B, Yaakob M K, Mohamad A A 2020 Results Phys. 16 102829 Google Scholar
[37]	Hu J Q, Xu L H, Wu S Q, Zhu Z Z 2019 Curr. Appl. Phys. 19 1222 Google Scholar
[38]	Gajdoš M, Hummer K, Kresse G, Furthmueller J, Bechstedt F 2006 Phys. Rev. B 73 045112 Google Scholar
[39]	Hu J Q, Shi X H, Wu S Q, Ho K M, Zhu Z Z 2019 Nanoscale Res. Lett. 14 288 Google Scholar
[40]	Yang L Z, Liu W K, Yan H, Yu X X, Gong P, Li Y L, Fang X Y 2024 Eur. Phys. J. Plus 139 66 Google Scholar
[41]	Ould Ne M L, El Hachimi A G, Boujnah M, Benyoussef A, El Kenz A 2018 Optik 158 693 Google Scholar

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