Study on the electronic structure and photocatalytic properties of a novel monolayer TiO<sub>2</sub>

Xiong Zi-Qian; Zhang Peng-Cheng; Kang Wen-Bin; Fang Wen-Yu

doi:10.7498/aps.69.20200631

Abstract

By means of state-of-the-art density functional theory (DFT) computations, We designed a new two-dimensional material TiO₂. We further investigated the stability, electronic structure, carrier mobility, and optical properties of monolayer TiO₂. Our results show that monolayer TiO₂ has good kinetic, thermodynamic and mechanical stability and can exist stably at room temperature. The results were demonstrated using the binding energy, phonon spectrum, molecular dynamics simulation, and elastic constant calculation. The band structure indicates that the monolayer TiO₂ is an indirect bandgap semiconductor with energy gaps of 1.19 eV (GGA+PBE) and 2.76 eV (HSE06), respectively. The results of state density show that the Ti-3d state electrons constitute the top of the valence band and Ti-4s state electrons constitute the bottom of the conduction band. The electron states of O atoms contribute very little near the Fermi energy level and are mainly distributed in the deep energy level. In addition, the carrier mobility of monolayer TiO₂ is smaller than monolayer MoS₂, and the electron and hole mobility can reach 31.09 cm²·V^–1·s^–1 and 36.29 cm²·V^–1·s^–1, respectively. Due to the anisotropy of hole mobility and electron mobility, the composite rate of electrons and holes is relatively low. This ensures longer service life and better photocatalytic activity of monolayer TiO₂. Furthermore, under the condition of uniaxial strain and biaxial strain, the energy gap of monolayer TiO₂ has a clear response. The energy gap is more sensitive to biaxial strain than uniaxial strain, indicating that monolayer TiO₂ can be applied to various semiconductor devices. The band-edge potential and optical properties of semiconductors indicate that two-dimensional TiO₂ is capable of photo-splitting water production, H₂ at –5~2% single/biaxial strain, and O₂, H₂O₂, O₃, etc. at –5~5% single/biaxial strain. Moreover, the monolayer TiO₂ has a high absorption coefficient for visible and ultraviolet light. In conclusion, the monolayer TiO₂ has a potential application prospect in the field of optoelectronic devices and photocatalytic materials in the future.

Keywords:

Authors and contacts

1.
Public Health and Management School, Hubei University of Medicine, Shiyan 442000, China
2.
Hubei Biomedical Detection Sharing Platform in Water Source Area of South to North Water Diversion Project, Shiyan 442000, China

Corresponding author: Kang Wen-Bin, wbkang@hbmu.edu.cn ; Fang Wen-Yu, jzfangwenyu@163.com

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References

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Cited By

图 1 二维TiO₂的晶体结构　(a) 俯视图; (b) 侧视图; (c) K点路径

Figure 1. Crystal structure of monolayer TiO₂(a) top view; (b) side view; (c) K point path.

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图 2 二维TiO₂的声子谱

Figure 2. Phonon spectrum of monolayer TiO₂.

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图 3 二维TiO₂的分子动力学模拟

Figure 3. Molecular dynamics simulation of monolayer TiO₂.

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图 4 杨氏模量(左图/蓝色)和泊松比(右图/红色)极坐标图, $\theta $为相对于a轴方向的夹角

Figure 4. Polar coordinates for Young's modulus (left/blue line) and Poisson's ratio (right/red line) $\theta $ is the angle with respect to the a-direction.

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图 5 能带图(左)和分波态密度图(右)　(a) 单层P-6M2 TiO₂; (b) 单层金红石TiO₂; (c) 单层锐钛矿TiO₂

Figure 5. Energy band structure (left) and density of states (right) of (a) monolayer P-6M2 TiO₂, (b) monolayer rutile TiO₂, (c) monolayer anatase TiO₂.

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图 6 二维TiO₂的差分电荷密度图

Figure 6. The differential charge density of monolayer TiO₂.

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图 7 (a) 二维TiO₂沿a/b方向的总能量与应变量$\Delta l/l$的关系, 采用二次数据拟合二维结构的平面刚度, 黑色和红色曲线表示沿a和b方向的面内刚度; (b), (c)单层TiO₂的VBM和CBM随应变量相对真空能级的变化, 采取线性拟合计算形变势

Figure 7. (a) The relation between total energy and the applied strain $\Delta l/l$ along the a/b directions of monolayer TiO₂. The quadratic data fitting gives the in-plane stiffness of 2D structures. Black and red curves show the in-plane stiffness along the a and b directions of monolayer TiO₂. The shift of VBMs and CBMs for (b-c) monolayer TiO₂ with respect to the vacuum energy, as a function of the applied strain along either the a and b direction. The linear fit of the data yields the deformation potential constant.

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图 8 单/双轴应变下能隙变化

Figure 8. Band gap of monolayer TiO₂ under uniaxial/biaxial strain, calculated using the HSE06 functional.

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图 9 单双/轴应变下单层TiO₂光催化示意图

Figure 9. Schematic diagram of monolayer TiO₂ photocatalysis under uniaxial/biaxial strain.

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图 10 光学性质 (a) 介电函数虚部; (b) 光吸收系数

Figure 10. Optical properties: (a) virtual part of dielectric function; (b) absorption coefficient.

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表 1 二维TiO₂的结构常数和结合能

Table 1. Structure constants and binding energy of monolayer TiO₂.

Material	a/b/Å	${\theta _1}$/($^ \circ $)	${\theta _2}$/($^ \circ $)	l/Å	$\sigma $/Å	E_f/eV
TiO₂	2.89	91.66	68.16	2.01	2.26	–8.11
MoS₂	3.18	82.58	80.74	2.41	3.14	–7.35

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表 2 二维TiO₂有效质量${m^ * }$, 形变势常数$E_{_{\rm{d}}}^i$, 弹性常数${C^{{\rm{2 D}}}}$和载流子迁移率${\mu _{{\rm{2 D}}}}$

Table 2. Calculated effective mass ${m^ * }$, deformation potential constant $E_{_{\rm{d}}}^i$, elastic modulus ${C^{{\rm{2 D}}}}$, and carrier mobility ${\mu _{{\rm{2 D}}}}$ for monolayer TiO₂ along the a ($\zeta \to K$) and b ($\zeta \to G$) directions, where $\zeta $ represents the position of the valence band top and the conduction band bottom.

Carrier type	$m_a^ * $/${m_{\rm{e}}}$	$m_b^ * $/${m_{\rm{e}}}$	$m_l^ * $/${m_{\rm{e}}}$	$\left\| {{E_{la}}} \right\|$/ eV	$\left\| {{E_{lb}}} \right\|$/ eV	$C_a^{2{\rm{D}}}$/ N·m^–1	$C_b^{{\rm{2 D}}}$/ N·m^–1	$\mu _a^{2{\rm{D}}}$/ cm²·V^–1·s^–1	$\mu _b^{2{\rm{D}}}$/ cm²·V^–1·s^–1
Electrons	3.21	1.39	2.11	3.43	3.38	21.27	21.28	12.92	30.75
Holes	4.73	4.12	4.41	1.26	1.25	21.27	21.28	31.09	36.29

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[1]	Hashimoto A, Suenaga K, Gloter A, Urita K, Iijima S 2004 Nature 430 870 Google Scholar
[2]	Liu L, Zhang J, Zhao J, Liu F 2012 Nanoscale 4 5910 Google Scholar
[3]	Kvashnin D G, Bellucci S, Chernozatonskii L A 2015 Phys. Chem. Chem. Phys. 17 4354 Google Scholar
[4]	Liu Y, Duan X, Huang Y, Duan X 2018 Chem. Soc. Rev. 47 6388 Google Scholar
[5]	Gupta S, Kutana A, Yakobson B I 2018 J. Phys. Chem. Lett. 9 2757 Google Scholar
[6]	Yuan J, Yu N, Xue K, Miao X 2017 Appl. Surf. Sci. 409 85 Google Scholar
[7]	Lee C, Wei X, Kysar J W, Hone J 2008 Science 321 385 Google Scholar
[8]	Wang H, Chan T L, Xie Z 2018 Chem. Commun. (Camb) 54 385 Google Scholar
[9]	Hartman T, Sofer Z 2019 ACS Nano 13 8566 Google Scholar
[10]	Li P 2019 Phys. Chem. Chem. Phys. 21 11150 Google Scholar
[11]	Li L, Yang J 2017 Nanotechnology 28 475701 Google Scholar
[12]	Yuan J, Xie Q, Yu N, Wang J 2017 Appl. Surf. Sci. 394 625 Google Scholar
[13]	Zhang S, Yan Z, Li Y, Chen Z, Zeng H 2015 Angew. Chem. Int. Ed. Engl. 54 3112 Google Scholar
[14]	Zhang D, Xiong Y, Cheng J, Chai J, Liu T, Ba X, Ullah S, Zheng G, Yan M, Cao M S 2020 Sci. Bull. 65 138 Google Scholar
[15]	Cao M S, Shu J C, Wang X X, Wang X, Zhang M, Yang H J, Fang X Y, Yuan J 2019 Ann. Phys.-Berlin 531 1800390 Google Scholar
[16]	Cao M S, Wang X X, Zhang M, Shu J C, Cao W Q, Yang H J, Fang X Y, Yuan J 2019 Adv. Funct. Mater. 29 1807398 Google Scholar
[17]	Matta S K, Zhang C, Jiao Y, O'mullane A, Du A 2018 Nanoscale 10 6369 Google Scholar
[18]	Zhu Y L, Yuan J H, Song Y Q, Wang S, Xue K H, Xu M, Cheng X M, Miao X S 2019 J. Mater. Sci. 54 11485 Google Scholar
[19]	Sun Y, Cheng H, Gao S, Sun Z, Liu Q, Liu Q, Lei F, Yao T, He J, Wei S, Xie Y 2012 Angew. Chem. Int. Ed. Engl. 51 8727 Google Scholar
[20]	方文玉, 张鹏程, 赵军, 康文斌 2020 物理学报 69 056301 Google Scholar Fang W Y, Zhang P C, Zhao J, Kang W B 2020 Acta Phys. Sin. 69 056301 Google Scholar
[21]	Chen Y, Wang L, Wang W, Cao M S 2017 Appl. Catal., B Environ. 209 110 Google Scholar
[22]	Zhang Y, Kuwahara Y, Mori K, Yamashita H 2019 Chem. Asian J. 14 278 Google Scholar
[23]	Liang Z, Sun B, Xu X, Cui H, Tian J 2019 Nanoscale 11 12266 Google Scholar
[24]	Zeng H, Cui X 2015 Chem. Soc. Rev. 44 2629 Google Scholar
[25]	Guo Z, Zhou J, Zhu L, Sun Z 2016 J. Mater. Chem. A 4 11446 Google Scholar
[26]	Zhuang H L, Hennig R G 2013 Chem. Mater. 25 3232 Google Scholar
[27]	Zhang X, Zhao X, Wu D, Jing Y, Zhou Z 2016 Adv. Sci. 3 1600062 Google Scholar
[28]	Lacerda A M, Larrosa I, Dunn S 2015 Nanoscale 7 12331 Google Scholar
[29]	Ishida Y, Motokane Y, Tokunaga T, Yonezawa T 2015 Phys. Chem. Chem. Phys. 17 24556 Google Scholar
[30]	Yoshida T, Niimi S, Yamamoto M, Nomoto T, Yagi S 2015 J. Colloid Interface Sci. 447 278 Google Scholar
[31]	Liu X, Chen Z, Cao M S 2019 ACS Appl. Energy Mater. 2 5960 Google Scholar
[32]	Yang J, Jiang Y L, Li L J, Muhire E, Gao M Z 2016 Nanoscale 8 8170 Google Scholar
[33]	Song S S, Xia B Y, Chen J, Yang J, Shen X, Fan S J, Guo M L, Sun Y M, Zhang X D 2014 RSC Adv. 4 42598 Google Scholar
[34]	Liu X, Chen Z, Li W, Cao M S 2017 J. Phys. Chem. C 121 20605 Google Scholar
[35]	Song X F, Hu L F, Li D H, Chen L, Sun Q Q, Zhou P, Zhang D W 2015 Sci Rep 5 15989 Google Scholar
[36]	Tao J, Luttrell T, Batzill M 2011 Nat. Chem. 3 296 Google Scholar
[37]	Xie Q, Yuan J, Yu N, Wang L, Wang J 2017 Comput. Mater. Sci. 135 160 Google Scholar
[38]	Qiu G, Xiao Q, Hu Y, Qin W, Wang D 2004 J. Colloid Interface Sci. 270 127 Google Scholar
[39]	Yuan J H, Song Y Q, Chen Q, Xue K H, Miao X S 2019 Appl. Surf. Sci. 469 456 Google Scholar
[40]	Castellanos-Gomez A, Poot M, Steele G A, Van Der Zant H S, Agrait N, Rubio-Bollinger G 2012 Adv. Mater. 24 772 Google Scholar
[41]	Yuan J, Yu N, Xue K, Miao X 2017 RSC Adv. 7 8654 Google Scholar
[42]	Song Y Q, Yuan J H, Li L H, Xu M, Wang J F, Xue K H, Miao X S 2019 Nanoscale 11 1131 Google Scholar
[43]	Xu L C, Du A, Kou L 2016 Phys. Chem. Chem. Phys. 18 27284 Google Scholar
[44]	Peng R, Ma Y, He Z, Huang B, Kou L, Dai Y 2019 Nano Lett. 19 1227 Google Scholar
[45]	Li P, You Z, Haugstad G, Cui T 2011 Appl. Phys. Lett. 98 253105 Google Scholar
[46]	Wang Y, Ma R, Hu K, Kim S, Fang G, Shao Z, Tsukruk V V 2016 ACS Appl. Mater. Interfaces 8 24962 Google Scholar
[47]	Li Y, Yu C, Gan Y, Kong Y, Jiang P, Zou D F, Li P, Yu X F, Wu R, Zhao H, Gao C F, Li J 2019 Nanotechnology 30 335703 Google Scholar
[48]	Liu F, Ming P, Li J 2007 Phys. Rev. B 76 064120 Google Scholar
[49]	Kudin K N, Scuseria G E, Yakobson B I 2001 Phys. Rev. B 64 235406 Google Scholar
[50]	Kang J, Sahin H, Peeters F M 2015 Phys. Chem. Chem. Phys. 17 27742 Google Scholar
[51]	Zhao J, Li Y, Ma J 2016 Nanoscale 8 9657 Google Scholar
[52]	Yuan J, Yu N, Wang J, Xue K-H, Miao X 2018 Appl. Surf. Sci. 436 919 Google Scholar
[53]	El Mragui A, Logvina Y, Pinto Da Silva L, Zegaoui O, Esteves Da Silva J C G 2019 Materials 1 2 Google Scholar
[54]	An X, Hu C, Liu H, Qu J 2018 Langmuir 34 1883 Google Scholar
[55]	Luican-Mayer A, Zhang Y, Dilullo A, Li Y, Fisher B, Ulloa S E, Hla S W 2019 Nanoscale 11 22351 Google Scholar
[56]	Yu W, Zhang J, Peng T 2016 Appl. Catal., B Environ. 181 220 Google Scholar
[57]	Zhong L, Chen X, Qi J 2017 Phys. Chem. Chem. Phys. 19 15388 Google Scholar
[58]	Hua C, Sheng F, Hu Q, Xu Z A, Lu Y, Zheng Y 2018 J. Phys. Chem. Lett. 9 6695 Google Scholar
[59]	Sarker H P, Rao P M, Huda M N 2019 ChemPhysChem 20 773 Google Scholar
[60]	Fang W Y, Li P A, Yuan J H, Xue K H, Wang J F 2019 J. Electron. Mater. 49 959 Google Scholar
[61]	Liu X, Wang Y, Li F, Li Y 2016 Phys. Chem. Chem. Phys. 18 14638 Google Scholar
[62]	Xiao J, Long M, Li M, Li X, Xu H, Chan K 2015 Phys. Chem. Chem. Phys. 17 6865 Google Scholar
[63]	Zhang J, Wageh S, Al-Ghamdi A, Yu J 2016 Appl. Catal., B Environ. 192 101 Google Scholar
[64]	Mogulkoc A, Mogulkoc Y, Kecik D, Durgun E 2018 Phys. Chem. Chem. Phys. 20 21043 Google Scholar

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Vol. 69, Issue 16 - 2020-08-20

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Study on the electronic structure and photocatalytic properties of a novel monolayer TiO₂

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Corresponding author: Kang Wen-Bin, wbkang@hbmu.edu.cn ; Fang Wen-Yu, jzfangwenyu@163.com

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Study on the electronic structure and photocatalytic properties of a novel monolayer TiO2

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Corresponding author: Kang Wen-Bin, wbkang@hbmu.edu.cn ; Fang Wen-Yu, jzfangwenyu@163.com

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Study on the electronic structure and photocatalytic properties of a novel monolayer TiO₂