<trans-title xml:lang="en">Study on the electronic structure and photocatalytic properties of a novel monolayer TiO<sub>2</sub></trans-title>

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

doi:10.7498/aps.69.20200631

Acta Physica Sinica, Volume. 69, Issue 16, 166301-1(2020)

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

Zi-Qian Xiong1... Peng-Cheng Zhang1, Wen-Bin Kang1,2,* and Wen-Yu Fang1,* |Show fewer author(s)

Author Affiliations

¹Public Health and Management School, Hubei University of Medicine, Shiyan 442000, China

²Hubei Biomedical Detection Sharing Platform in Water Source Area of South to North Water Diversion Project, Shiyan 442000, China

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

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Fig. 2. Phonon spectrum of monolayer TiO₂.

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Fig. 3. Molecular dynamics simulation of monolayer TiO₂.

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

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Fig. 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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Fig. 6. The differential charge density of monolayer TiO₂.

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Fig. 7. (a) The relation between total energy and the applied strain 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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Fig. 8. Band gap of monolayer TiO₂ under uniaxial/biaxial strain, calculated using the HSE06 functional.

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

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

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Table 1.
Structure constants and binding energy of monolayer TiO₂.
二维TiO₂的结构常数和结合能

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Table 1.
Structure constants and binding energy of monolayer TiO₂.
二维TiO₂的结构常数和结合能

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

Table 2. Calculated effective mass , deformation potential constant , elastic modulus , and carrier mobility for monolayer TiO₂ along the a ( ) and b ( ) directions, where represents the position of the valence band top and the conduction band bottom.

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Table 2. Calculated effective mass , deformation potential constant , elastic modulus , and carrier mobility for monolayer TiO₂ along the a ( ) and b ( ) directions, where 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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Zi-Qian Xiong, Peng-Cheng Zhang, Wen-Bin Kang, Wen-Yu Fang. Study on the electronic structure and photocatalytic properties of a novel monolayer TiO₂[J]. Acta Physica Sinica, 2020, 69(16): 166301-1

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Paper Information

Category:

Received: Apr. 29, 2020

Accepted: --

Published Online: Jan. 4, 2021

The Author Email: Fang Wen-Yu (jzfangwenyu@163.com)

DOI:10.7498/aps.69.20200631

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

Table 1. Structure constants and binding energy of monolayer TiO2. 二维TiO2的结构常数和结合能

Table 1. Structure constants and binding energy of monolayer TiO2. 二维TiO2的结构常数和结合能

Table 2. Calculated effective mass , deformation potential constant , elastic modulus , and carrier mobility for monolayer TiO2 along the a ( ) and b ( ) directions, where represents the position of the valence band top and the conduction band bottom.

Table 2. Calculated effective mass , deformation potential constant , elastic modulus , and carrier mobility for monolayer TiO2 along the a ( ) and b ( ) directions, where represents the position of the valence band top and the conduction band bottom.

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Table 1.
Structure constants and binding energy of monolayer TiO₂.
二维TiO₂的结构常数和结合能

Table 1.
Structure constants and binding energy of monolayer TiO₂.
二维TiO₂的结构常数和结合能

Table 2. Calculated effective mass , deformation potential constant , elastic modulus , and carrier mobility for monolayer TiO₂ along the a ( ) and b ( ) directions, where represents the position of the valence band top and the conduction band bottom.

Table 2. Calculated effective mass , deformation potential constant , elastic modulus , and carrier mobility for monolayer TiO₂ along the a ( ) and b ( ) directions, where represents the position of the valence band top and the conduction band bottom.