Intrinsic point defects and optoelectronic properties in monolayer Z-Bi<sub>2</sub>O<sub>2</sub>Se

ZHENG Shijiao; YANG Wenyue; YANG Zhi; XU Lichun; FENG Lin; CHEN Bo; XUE Lin

doi:10.7498/aps.74.20241701

Abstract

The novel layered semiconductor material bismuth oxyselenide (Bi₂O₂Se) exhibits exceptional properties such as thickness-dependent bandgap, superior electron mobility, compatibility with various materials, and stability under ambient conditions. The zipper-type two-dimensional Bi₂O₂Se (Z-Bi₂O₂Se) is a newly proposed structure based on theoretical studies of material surface dissociation mechanisms. However, current understanding of this structure still mainly focuses on fundamental investigations of electronic properties such as band structures. Intrinsic point defects, which are inevitable during material synthesis and operational environments, significantly influence the physical characteristics of materials and ultimately dictate device performance. In this work, we conduct an in-depth exploration of intrinsic point defects in the material. Using first-principles calculations based on density functional theory (DFT) and non-equilibrium Green’s function (NEGF) methods, we systematically investigate the structural, electronic, and optoelectronic properties of vacancies, antisites, and adatom point defects in Z-Bi₂O₂Se. First, the formation energy calculations under different growth conditions reveal that o'vacancy, Se replaced by O, Se adsorption on “Bi'-Bi'-Se” and “Bi-Bi-Se” hollow sites are relatively easy to form. The density of states (DOS) and formation energy shows that o'vacancy, Se adsorption on “Bi'-Bi'-Se” and “Bi-Bi-Se” hollow sites tend to lose electrons and become positively charged. Their donor levels are located at 0.78 eV, 0.01 eV, and 0.07 eV above the valence band maximum (VBM), but well below the conduction band minimum (CBM), indicating deep-level n-type doping characteristics. Furthermore, devices based on monolayer Z-Bi₂O₂Se along the parallel (Z_//) direction and perpendicular (Z_⊥) direction of the “zipper” structure are constructed to investigate the influence of intrinsic point defects on optoelectronic performance. The results show that for pristine materials, the photocurrent of Z_⊥-perfect in the visible and ultraviolet regions is two orders of magnitude smaller than that of Z_//-perfect, demonstrating significant anisotropy. The introduction of point defects reduces system’s symmetry, leading to a remarkable enhancement of photocurrent in both devices in these spectral regions. Notably, in the Z_⊥ direction, the point defects induce the photocurrent to increase by three orders of magnitude. However, the photocurrent remains relatively small compared with that in Z_// direction, indicating persistent anisotropy. The influence of point defects on the extinction ratio depends on both defect types and photon energy. By selecting specific point defects under irradiation at targeted photon energy, the polarization sensitivity of devices can be effectively improved. These findings provide theoretical guidance for deepening the understanding of the electronic structure and optoelectronic properties of two-dimensional Z-Bi₂O₂Se.

Keywords:

Authors and contacts

College of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024, China

Corresponding author: XUE Lin, xuelin@tyut.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 62104168) and the Natural Science Foundation of Shanxi Province, China (Grant Nos. 20210302123201, 202303021211027, 202303021211028).

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References

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Cited By

图 1 (a)块体 Bi₂O₂Se 的单胞结构; (b)单层 Z-Bi₂O₂Se 的侧视图及俯视图; (c)单层 Z-Bi₂O₂Se 的电子能带结构(蓝色为PBE方法); (d) Bi₂O₂Se 生长的化学势范围(黄色区域)

Figure 1. (a) Unit cell structure of bulk Bi₂O₂Se; (b) the side and top views of monolayer Z-Bi₂O₂Se; (c) the electronic energy bands of the monolayer Z-Bi₂O₂Se (bule represents PBE); (d) the chemical potentials range for the growth of Bi₂O₂Se (the yellow part).

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图 2 (a)在不同生长环境P1—P5时, 单层 Z-Bi₂O₂Se 中点缺陷的形成能; (b)单层 Z-Bi₂O₂Se 中点缺陷O_Se, $\rm V_{O'}$, $ \text{Se}_{\text{Bi}'\text{-Bi}'\text{-Se}}^{\text{H}} $和$ {\text{Se}}_{{\text{Bi-Bi-Se}}}^{\text{H}} $的结构图

Figure 2. (a) Formation energies of the point defects in monolayer Z-Bi₂O₂Se under different growth environments P1–P5; (b) the structures of the point defects O_Se, $\rm V_{O'} $, $ \text{Se}_{\text{Bi}'\text{-Bi}'\text{-Se}}^{\text{H}} $ and $ {\text{Se}}_{{\text{Bi-Bi-Se}}}^{\text{H}} $ in monolayer Z-Bi₂O₂Se.

DownLoad: Full-Size Img PowerPoint

图 3 (a) Z-Bi₂O₂Se 完整体系与含 (b) O_Se, (c) $\rm V_{O'} $, (d) $ \text{Se}_{\text{Bi}'\text{-Bi}'\text{-Se}}^{\text{H}} $, (e) $ {\text{Se}}_{{\text{Bi-Bi-Se}}}^{\text{H}} $ 点缺陷体系总态密度和投影态密度图, 插图为杂质态部分原子投影态密度

Figure 3. The TDOS and PDOS of (a) the perfect Z-Bi₂O₂Se and (b) O_Se, (c) $\rm V_{O'} $, (d) $ \text{Se}_{\text{Bi}'\text{-Bi}'\text{-Se}}^{\text{H}}$, (e) $ {\text{Se}}_{{\text{Bi-Bi-Se}}}^{\text{H}} $ doped systems, and the insets are the enlarge views of the impurity states.

DownLoad: Full-Size Img PowerPoint

图 4 不同化学势条件(P1, P2, P3, P4, P5)下, 点缺陷O_Se, $\rm V_{O'} $, $ \text{Se}_{\text{Bi}'\text{-Bi}'\text{-Se}}^{\text{H}} $和$ {\text{Se}}_{{\text{Bi-Bi-Se}}}^{\text{H}} $的形成能随费米能级的变化(将VBM处设置为零点, 线的斜率表示缺陷在该费米能级处的电荷态)

Figure 4. Formation energies of point defects (O_Se, $\rm V_{O'} $, $ \text{Se}_{\text{Bi}'\text{-Bi}'\text{-Se}}^{\text{H}} $and $ {\text{Se}}_{{\text{Bi-Bi-Se}}}^{\text{H}} $) in Bi₂O₂Se are as a function of the Fermi level under different chemical potential conditions (P1–P5). For all cases, the VBM are set for zero. The slope of the lines gives the charge state at the Fermi level.

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图 5 线偏振光照射下(a)单层 Z_//-Bi₂O₂Se和(b)单层 Z_⊥-Bi₂O₂Se 光电探测器结构示意图

Figure 5. Schematic structures of (a) monolayer Z_//-Bi₂O₂Se and (b) monolayer Z_⊥-Bi₂O₂Se photodetectors under the linearly polarized light.

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图 6 基于单层 Z_//-Bi₂O₂Se和 Z_⊥-Bi₂O₂Se 完整结构和含点缺陷O_Se, $\rm V_{O'} $, $ \text{Se}_{\text{Bi}'\text{-Bi}'\text{-Se}}^{\text{H}} $和$ {\text{Se}}_{{\text{Bi-Bi-Se}}}^{\text{H}} $的器件在θ = 0° 和 θ = 90° 线偏振光照射下的光电流(插图为低光子能量区域放大图)

Figure 6. Photocurrents functions of the devices based on perfect and O_Se, $\rm V_{O'} $, $ \text{Se}_{\text{Bi}'\text{-Bi}'\text{-Se}}^{\text{H}} $, $ {\text{Se}}_{{\text{Bi-Bi-Se}}}^{\text{H}} $doped monolayer Z_//-Bi₂O₂Se and Z_⊥-Bi₂O₂Se under θ = 0° and θ = 90° linearly polarized light (the insets are the enlarged views of the low-photo-energy region).

DownLoad: Full-Size Img PowerPoint

图 7 单层 Z_//-Bi₂O₂Se和 Z_⊥-Bi₂O₂Se 完整结构和含点缺陷O_Se, $\rm V_{O'} $, $ \text{Se}_{\text{Bi}'\text{-Bi}'\text{-Se}}^{\text{H}} $和$ {\text{Se}}_{{\text{Bi-Bi-Se}}}^{\text{H}} $器件在不同光子能量下的消光比

Figure 7. Extinction ratios of devices based on perfect and O_Se, $\rm V_{O'} $, $ \text{Se}_{\text{Bi}'\text{-Bi}'\text{-Se}}^{\text{H}} $ and $ {\text{Se}}_{{\text{Bi-Bi-Se}}}^{\text{H}} $ doped monolayer Z_//-Bi₂O₂Se and Z_⊥-Bi₂O₂Se at different photon energies.

DownLoad: Full-Size Img PowerPoint

表 1 图1(d)中5个临界点 P1—P5 对应的O, Se, Bi的化学势$ {\mu _\text{O}} $, $ {\mu _\text{Se}} $, $ {\mu _{{\text{Bi}}}} $(单位: eV)

Table 1. Chemical potentials of O, Se and Bi ($ {\mu _\text{O}} $, $ {\mu _\text{Se}} $, $ {\mu _{{\text{Bi}}}} $) corresponding to the five critical points P1–P5 in Fig. 1(d) (unit: eV).

	P1	P2	P3	P4	P5
$ {\mu _\text{O}} $	–2.07	–2.16	–1.51	–1.44	–1.44
$ {\mu _\text{Se}} $	–0.82	–0.64	0.00	0.00	–0.19
$ {\mu _{{\text{Bi}}}} $	0.00	0.00	–0.96	–1.04	–0.94

DownLoad: CSV

[1]	Wu J X, Yuan H T, Meng M M, et al. 2017 Nature Nanotech. 12 530 Google Scholar
[2]	Fu H X, Wu J X, Peng H L, Yan B H 2018 Phys. Rev. B 95 241203 Google Scholar
[3]	Wang C, Ding G Q, Wu X M, Wei S S, Gao G Y 2018 New J. Phys. 20 123014 Google Scholar
[4]	Jiang H T, Xu X, Fan C, Dai B B, Qi Z D, Jiang S, Cai M Q, Zhang Q L 2022 Chin. Phys. B 31 048102 Google Scholar
[5]	Li J, Wang Z X, Wen Y, Chu J, Yin L, Cheng R Q, Lei L, He P, Jiang C, Feng L P, He J 2018 Adv. Funct. Mater. 28 1706437 Google Scholar
[6]	Tong T, Chen Y F, Qin S C, et al. 2019 Adv. Funct. Mater. 29 1905806 Google Scholar
[7]	Liu B, Zhou H 2021 Chin. Phys. B 30 106803 Google Scholar
[8]	Ding X, Li M L, Chen P, et al. 2022 Matter 5 4274 Google Scholar
[9]	Tippireddy S, Prem Kumar D S, Das S, Mallik R C 2021 ACS Appl. Energy Mater. 4 2022 Google Scholar
[10]	Wu J X, Tan C W, Tan Z J, Liu Y J, Yin J B, Dang W H, Wang M Z, Peng H L 2017 Nano. Lett. 17 3021 Google Scholar
[11]	Liang Y, Chen Y J, Sun Y W, et al. 2019 Adv. Mater. 31 1901964 Google Scholar
[12]	Wu J X, Qiu C G, Fu H X, et al. 2019 Nano. Lett. 19 197 Google Scholar
[13]	Song Y K, Li Z J, Li H, et al. 2020 Nanotechnology 31 165704 Google Scholar
[14]	Wang H, Zhang Z K, Luo H J, Zhang S Q, Pan W W, Liu J L, Ren Y L, Lei W 2024 Adv. Optical Mater. 12 2401404 Google Scholar
[15]	Chen G X, Wu J, Wang B, Li J, Qi X 2020 Appl. Phys. A 126 579 Google Scholar
[16]	Chen G X, Zhou Y, Zhang G B, Li J, Qi X 2021 Ceram. Int. 47 25255 Google Scholar
[17]	李丹阳, 韩旭, 徐光远, 刘筱, 赵枭钧, 李庚伟, 郝会颖, 董敬敬, 刘昊, 邢杰 2020 物理学报 69 248502 Google Scholar Li D Y, Han X, Xu G Y, Liu X, Zhao X J, Li G W, Hao H Y, Dong J J, Liu H, Xing J 2020 Acta Phys. Sin. 69 248502 Google Scholar
[18]	Khan U, Luo Y T, Tang L, Teng C J, Liu J M, Liu B L, Cheng H M 2019 Adv. Funct. Mater. 29 1807979 Google Scholar
[19]	Wang N, Li M L, Xiao H Y, Gong H F, Liu Z J, Zu X T, Qiao L 2019 Phys. Chem. Chem. Phys. 21 15097 Google Scholar
[20]	Tang H, Shi B W, Wang Y Y, Yang C, Liu S Q, Li Y, Quhe R G, Lu J 2021 Phys. Rev. Appl. 15 064037 Google Scholar
[21]	Pang Z Q, Li T 2021 J. Mech. Phys. Solids 157 104626 Google Scholar
[22]	Li J Q, Cheng C, Duan M Y 2023 Appl. Surf. Sci. 618 156541 Google Scholar
[23]	Wei Q L, Li R P, Lin C Q, Han A, Nie A M, Li Y R, Li L J, Cheng Y C, Huang W 2019 ACS Nano. 13 13439 Google Scholar
[24]	Ge Z C, Zhao W, Yuan S F, Gao Z X, Hao C L, Ma H, Ren H, Guo W Y 2023 Appl. Surf. Sci. 611 155528 Google Scholar
[25]	Lu S C, Li Y L, Zhao X 2023 Phys. Chem. Chem. Phys. 25 19167 Google Scholar
[26]	Hossain M T, Jena T, Debnath S, Giri P K 2023 J. Mater. Chem. C 11 6670 Google Scholar
[27]	Li H L, Xu X T, Zhang Y, Gillen R, Shi L P, Robertson J 2018 Sci. Rep. 8 10920 Google Scholar
[28]	Wei Q L, Lin C Q, Li Y F, Zhang X Y, Zhang Q Y, Shen Q, Cheng Y C, Huang W 2018 J. Appl. Phys. 124 055701 Google Scholar
[29]	Wu Z, Wang Y, Liu G, Yang X, Wei T, Zhang H, Zhou J, Zhu J 2021 Mater. Today 21 100810 Google Scholar
[30]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[31]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558 Google Scholar
[32]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[33]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758 Google Scholar
[34]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[35]	Freysoldt C, Grabowski B, Hickel T, Neugebauer J, Kresse G, Janotti A, Van de Walle C G 2014 Rev. Mod. Phys. 86 253 Google Scholar
[36]	Kohn W, Sham L J 1965 Phys. Rev. 140 A1133 Google Scholar
[37]	Freysoldt C, Neugebauer J 2018 Phys. Rev. B 97 205425 Google Scholar
[38]	Freysoldt C, Neugebauer J, Van de Walle C G 2009 Phys. Rev. Lett. 102 016402 Google Scholar
[39]	Xue L, Sun L Z, Hao G L, Zhou P, He C Y, Huang Z Y, Zhong J X 2014 RSC Adv. 4 10499 Google Scholar
[40]	Huang M L, Zheng Z N, Dai Z X, Guo X J, Wang S S, Jiang L L, Wei J C, Chen S Y 2022 J. Semicond. 43 042101 Google Scholar
[41]	Fu Z T, Yan P L, Li J, Zhang S F, He C Y, Ouyang T, Zhang C X, Tang C, Zhong J X 2022 Nanoscale 14 11316 Google Scholar
[42]	Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 245407 Google Scholar
[43]	Zhang L, Gong K, Chen J Z, Liu L, Zhu Y, Xiao D, Guo H 2014 Phys. Rev. B 90 195428 Google Scholar
[44]	Chen J Z, Hu Y B, Guo H 2012 Phys. Rev. B 85 155441 Google Scholar
[45]	Chu F H, Chen M Y, Wang Y, Xie Y Q, Liu B Y, Yang Y H, An X T, Zhang Y Z 2018 J. Mater. Chem. C 6 2509 Google Scholar
[46]	Xie Y Q, Zhang L, Zhu Y, Liu L, Guo H 2015 Nanotechnology 26 455202 Google Scholar
[47]	Xu Z H, Luo B, Chen M Y, Xie W Z, Hu Y B, Xiao X B 2021 Appl. Surf. Sci. 548 148751 Google Scholar
[48]	Belinicher V I 1978 Phys. Lett. A 66 213 Google Scholar
[49]	Zhang L W, Yang Y Q, Chen J, Zhang L 2023 Front. Phys. 18 62301 Google Scholar
[50]	Luo Y Z, Xie Y Q, Zhao J, Hu Y B, Ye X, Ke S H 2021 Phys. Rev. Mater. 5 054004 Google Scholar
[51]	Zhao J, Hu Y B, Xie Y Q, Zhang L, Wang Y 2020 Phys. Rev. Appl. 14 064003 Google Scholar
[52]	Sun X X, Yin S Q, Wei D, Li Y, Ma Y Q, Dai X Q 2023 Appl. Surf. Sci. 610 155401 Google Scholar

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Vol. 74, Issue 12 - 2025-06-20

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Intrinsic point defects and optoelectronic properties in monolayer Z-Bi₂O₂Se

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Intrinsic point defects and optoelectronic properties in monolayer Z-Bi2O2Se

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Intrinsic point defects and optoelectronic properties in monolayer Z-Bi₂O₂Se