Effect of stress regulation on electronic structure and optical properties of TiOCl<sub>2</sub> monolayer

Song Rui; Wang Bi-Li; Feng Kai; Yao Jia; Li Xia

doi:10.7498/aps.71.20212023

Abstract

Based on first-principles calculations, the electronic structure, the transport and optical properties of TiOCl₂ monolayer are systematically investigated. The vibrational, thermodynamic, and mechanical properties of TiOCl₂ monolayer are studied by phonon spectrum, molecular dynamics and elastic constants calculations. All these results indicate that the TiOCl₂ monolayer possesses good structural stability at room temperature and excellent mechanical properties. The electronic structure analysis shows that the TiOCl₂ is an indirect band gap (1.92 eV) semiconductor. Its band structure can be significantly affected by in-plane stress. Specifically, the TiOCl₂ monolayer undergoes an indirect-to-direct band gap transition under –4% uniaxial stress along the a-axis and the gap size decreases to 1.66 eV. Moreover, the TiOCl₂ monolayer exhibits obvious anisotropy characteristics, and its electron mobility is 803 cm²·V^–1·s^–1 along the b-axis, whereas the hole mobility reaches 2537 cm²·V^–1·s^–1 along the a-axis. The wave peaks (valleys) of the absorptivity, reflectivity and transmittance shift toward the violet part of the visible band by the stress. All these appealing properties make the TiOCl₂ monolayer a promising candidate for applications in optoelectronic devices.

Keywords:

Authors and contacts

Department of General Education, Army Engineering University of People’ Liberation Army, Nanjing 211101, China

Corresponding author: Song Rui, snoopysr@163.com

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References

[1]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666 Google Scholar
[2]	Singh E, Singh P, Kim K S, Yeom G Y, Nalwa H S 2019 ACS Appl. Mater. Interfaces 11 11061 Google Scholar
[3]	Gong C, Hu K, Wang X, Wangyang P, Yan C, Chu J, Liao M, Dai L, Zhai T, Wang C, Li L, Xiong J 2018 Adv. Funct. Mater. 28 1706559 Google Scholar
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Cited By

图 1 单层TiOCl₂的结构示意图 (a), (b) 侧视图; (c) 俯视图; (d) (0, –1, 2.30588) 面的电子局域函数(ELF)

Figure 1. (a), (b) Side and (c) top views of TiOCl₂ monolayer; (d) electron localization function (ELF) map of TiOCl₂ monolayer along (0, –1, 2.30588) planes.

DownLoad: Full-Size Img PowerPoint

图 2 单层TiOCl₂的2 × 2 × 1超晶胞结构v(a) 声子谱; (b) 分子动力学模拟

Figure 2. (a) Phonon dispersion curves of TiOCl₂ monolayer; (b) evolution of total energy and snapshots of TiOCl₂ monolayer from AIMD simulations.

DownLoad: Full-Size Img PowerPoint

图 3 单层TiOCl₂ (a)杨氏模量和(b))泊松比的极坐标图

Figure 3. Polar diagrams for Young’s moduli (a) and Poisson’s ratio (b) of TiOCl₂ monolayer.

DownLoad: Full-Size Img PowerPoint

图 4 单层TiOCl₂的能带结构图(左)和分波态密度图(右)

Figure 4. Electronic band structure (left) and density of states (right) of TiOCl₂ monolayer.

DownLoad: Full-Size Img PowerPoint

图 5 不同应变与单层TiOCl₂带隙的关系图

Figure 5. Electronic band gap of TiOCl₂ monolayer under various in-plane strains.

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图 6 单层TiClO₂能带结构与应力变化关系

Figure 6. The band structure of TiOCl₂ monolayer under various strains along a-axial.

DownLoad: Full-Size Img PowerPoint

图 7 单层TiOCl₂的导带底(CBM), 价带顶(VBM)局域电荷密度图及轨道投影能带图

Figure 7. The partial charge densities of the conduction band minimum (CBM), valence band maximum (VBM) and projected band structure of TiOCl₂ monolayer.

DownLoad: Full-Size Img PowerPoint

图 8 ε = 0%和ε = –4%时, 单层TiOCl₂的吸收率(a)、反射率(b)和透射率(c)

Figure 8. (a) Absorption, (b) reflectance and (c) transmission of TiOCl₂ monolayer under ε = 0% and ε = –4%.

DownLoad: Full-Size Img PowerPoint

表 1 沿a方向ε = 0%和ε = –4%时, 单层TiOCl₂沿a, b方向的载流子有效质量及迁移率

Table 1. Calculated effective mass and carrier mobility for TiOCl₂ monolayer under different uniaxial strain.

strain carrier m_a/m₀ m_b/m₀ μ_a
/(cm²·V^–1·s^–1) μ_b
/(cm²·V^–1·s^–1)

ε = 0% electron 135.14 0.89 0.11 157.32
hole 1.33 2.14 347.72 113.97
ε = –4% electron 11.14 0.69 5.45 802.71
hole 0.36 1.98 2537.25 246.15

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map

[1]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666 Google Scholar
[2]	Singh E, Singh P, Kim K S, Yeom G Y, Nalwa H S 2019 ACS Appl. Mater. Interfaces 11 11061 Google Scholar
[3]	Gong C, Hu K, Wang X, Wangyang P, Yan C, Chu J, Liao M, Dai L, Zhai T, Wang C, Li L, Xiong J 2018 Adv. Funct. Mater. 28 1706559 Google Scholar
[4]	Wang Q H, Kalantar-Zadeh K, Kis A, Coleman J N, Strano M S 2012 Nat. Nanotechnol. 7 699 Google Scholar
[5]	An M, Dong S 2020 APL Mater. 8 110704 Google Scholar
[6]	Iannaccone G, Bonaccorso F, Colombo L, Fiori G 2018 Nat. Nanotechnol. 13 183 Google Scholar
[7]	Bhimanapati G R, Lin Z, Meunier V, Jung Y, Cha J, Das S, Xiao D, Son Y, Strano M S, Cooper V R, Liang L, Louie S G, Ringe E, Zhou W, Kim S S, Naik R R, Sumpter B G, Terrones H, Xia F, Wang Y, Zhu J, Akinwande D, Alem N, Schuller J A, Schaak R E, Terrones M, Robinson J A 2015 ACS Nano 9 11509 Google Scholar
[8]	Xia F, Wang H, Hwang J C M, Neto A H C, Yang L 2019 Nat. Rev. Phys. 1 306 Google Scholar
[9]	Mannix A J, Kiraly B, Hersam M C, Guisinger N P 2017 Nat. Rev. Chem. 1 0014 Google Scholar
[10]	徐依全, 王聪 2020 69 184216 Google Scholar Xu Y Q, Wang C 2020 Acta Phys. Sin. 69 184216 Google Scholar
[11]	Xia F, Mueller T, Lin Y M, Valdes-Garcia A, Avouris P 2009 Nat. Nanotechnol. 4 839 Google Scholar
[12]	Bonaccorso F, Sun Z, Hasan T, Ferrari A C 2010 Nat. Photonics 4 611 Google Scholar
[13]	Bao W, Jing L, Jr J V, Lee Y, Liu G, Tran D, Standley B, Aykol M, Cronin S B, Smirnov D, Koshino M, McCann E, Bockrath M, Lau C N 2011 Nat. Phys. 7 948 Google Scholar
[14]	Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nat. Nanotechnol. 6 147 Google Scholar
[15]	Fuhrer M S, Hone J 2013 Nat. Nanotechnol. 8 146 Google Scholar
[16]	Mak K F, Lee C, Hone J, Shan J, Heinz T F 2010 Phys. Rev. Lett. 105 136805 Google Scholar
[17]	Li L, Yu Y, Ye G J, Ge Q, Ou X, Wu H, Feng D, Chen X H, Zhang Y 2014 Nat. Nanotechnol. 9 372 Google Scholar
[18]	Liu H, Neal A T, Zhu Z, Luo Z, Xu X, Tománek D, Ye P D 2014 ACS Nano 8 4033 Google Scholar
[19]	Wood J D, Wells S A, Jariwala D, Chen K S, Cho E, Sangwan V K, Liu X, Lauhon L J, Marks T J, Hersam M C 2014 Nano Lett. 14 6964 Google Scholar
[20]	You H P, Ding N, Chen J, Dong S 2020 Phys. Chem. Chem. Phys. 22 24109 Google Scholar
[21]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558 Google Scholar
[22]	Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169 Google Scholar
[23]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[24]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[25]	Gonze X, Lee C 1997 Phys. Rev. B 55 10355 Google Scholar
[26]	Togo A, Tanaka I 2015 Scr. Mater. 108 1 Google Scholar
[27]	Chandrasekaran A, Mishra A, Singh A K 2017 Nano Lett. 17 3290 Google Scholar
[28]	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
[29]	Xu L C, Du A, Kou L 2016 Phys. Chem. Chem. Phys. 18 27284 Google Scholar
[30]	Cadelano E, Palla P L, Giordano S, Colombo L 2010 Phys. Rev. B 82 235414 Google Scholar
[31]	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
[32]	Liu F, Ming P, Li J 2007 Phys. Rev. B 76 064120 Google Scholar
[33]	Miao N, Xu B, Bristowe N C, Zhou J, Sun Z 2017 J. Am. Chem. Soc. 139 11125 Google Scholar
[34]	Hur T B, Hwang Y H, Kim H K, Lee I J 2006 J. Appl. Phys. 99 64308 Google Scholar
[35]	Bardeen J, Shockley W 1950 Phys. Rev. 80 72 Google Scholar
[36]	Yu T, Zhao Z, Sun Y, Bergara A, Lin J, Zhang S, Xu H, Zhang L, Yang G, Liu Y 2019 J. Am. Chem. Soc. 141 1599 Google Scholar
[37]	Sarker H P, Rao P M, Huda M N 2019 Chem. Phys. Chem. 20 773 Google Scholar
[38]	Cai Y, Zhang G, Zhang Y W 2014 J. Am. Chem. Soc. 136 6269 Google Scholar
[39]	Matthes L, Pulci O, Bechstedt F 2016 Phys. Rev. B 94 205408 Google Scholar
[40]	Matthes L, Pulci O, Bechstedt F 2014 New J. Phys. 16 105007 Google Scholar

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Effect of stress regulation on electronic structure and optical properties of TiOCl₂ monolayer

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Corresponding author: Song Rui, snoopysr@163.com

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strain	carrier	m_a/m₀	m_b/m₀	μ_a /(cm²·V^–1·s^–1)	μ_b /(cm²·V^–1·s^–1)
ε = 0%	electron	135.14	0.89	0.11	157.32
ε = 0%	hole	1.33	2.14	347.72	113.97
ε = –4%	electron	11.14	0.69	5.45	802.71
ε = –4%	hole	0.36	1.98	2537.25	246.15

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Effect of stress regulation on electronic structure and optical properties of TiOCl2 monolayer

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Corresponding author: Song Rui, snoopysr@163.com

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Effect of stress regulation on electronic structure and optical properties of TiOCl₂ monolayer