Bending as a control knob for the electronic and optical properties of phosphorene nanoribbons

Neupane, Bimal; Tang, Hong; Nepal, Niraj K.; Ruzsinszky, Adrienn

doi:10.1103/physrevmaterials.6.014010

Title: Bending as a control knob for the electronic and optical properties of phosphorene nanoribbons

Journal Article · 26 January 2022 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.6.014010 · OSTI ID:1865825

^[1]; Tang, Hong ^[2]; Nepal, Niraj K. ^[2]; Ruzsinszky, Adrienn ^[2]

Temple Univ., Philadelphia, PA (United States); Temple University
Temple Univ., Philadelphia, PA (United States)

We have assessed mechanical bending as a powerful controlling tool for the electronic structure and optical properties of phosphorene nanoribbons. We use state-of-the-art density functional approximations in our work. The overall performance of the recently developed meta-generalized gradient approximation (meta-GGA) mTASK [Phys. Rev. Materials 5, 063803 (2021)] functional establishes the method as a useful alternative to the screened hybrid HSE06 for better band gaps of phosphorene nanoribbons. We present a detailed analysis to interpret the optical absorption of bent phosphorene nanoribbons using the GW-Bethe-Salpeter approximation. Finally, we demonstrate the important role of the unoccupied in-gap state and conclude that this in-gap state in armchair nanoribbons introduced by bending can significantly affect the properties of low-energy excitons and add some useful opportunities for applications in optoelectronic devices.

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Research Organization:: Temple Univ., Philadelphia, PA (United States)

Sponsoring Organization:: National Science Foundation (NSF); US Army Research Laboratory (USARL); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0021263

OSTI ID:: 1865825

Report Number(s):: DOE-Temple-21263-3; 1625061; W911NF-16-2-0189

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 1 Vol. 6; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (50)

Remarkable anisotropic phonon response in uniaxially strained few-layer black phosphorus Wang, Yanlong; Cong, Chunxiao; Fei, Ruixiang Nano Research, Vol. 8, Issue 12 https://doi.org/10.1007/s12274-015-0895-7	journal	November 2015
Electronic and optical properties of monolayer black phosphorus induced by bi-axial strain Xie, Zhongjing; Hui, Liangliang; Wang, Jinghui Computational Materials Science, Vol. 144 https://doi.org/10.1016/j.commatsci.2017.12.026	journal	March 2018
Excitons in bent black phosphorus nanoribbons: multiple excitonic funnels Sun, J.; Li, X.; Ullrich, C. A. Materials Today Advances, Vol. 7 https://doi.org/10.1016/j.mtadv.2020.100096	journal	September 2020
Tuning of the electronic and transport properties of phosphorene nanoribbons by edge types and edge defects Xie, Fang; Fan, Zhi-Qiang; Zhang, Xiao-Jiao Organic Electronics, Vol. 42 https://doi.org/10.1016/j.orgel.2016.12.020	journal	March 2017
Fundamentals of Condensed Matter Physics Cohen, Marvin L.; Louie, Steven G. https://doi.org/10.1017/CBO9781139031783	book	January 2019
First-Principles Study of Metal Adatom Adsorption on Black Phosphorene Hu, Tao; Hong, Jisang The Journal of Physical Chemistry C, Vol. 119, Issue 15 https://doi.org/10.1021/acs.jpcc.5b01300	journal	April 2015
Anisotropic Ripple Deformation in Phosphorene Kou, Liangzhi; Ma, Yandong; Smith, Sean C. The Journal of Physical Chemistry Letters, Vol. 6, Issue 9 https://doi.org/10.1021/acs.jpclett.5b00522	journal	April 2015
Strong Modulation of Optical Properties in Black Phosphorus through Strain-Engineered Rippling Quereda, Jorge; San-Jose, Pablo; Parente, Vincenzo Nano Letters, Vol. 16, Issue 5 https://doi.org/10.1021/acs.nanolett.5b04670	journal	April 2016
Bending Two-Dimensional Materials To Control Charge Localization and Fermi-Level Shift Yu, Liping; Ruzsinszky, Adrienn; Perdew, John P. Nano Letters, Vol. 16, Issue 4 https://doi.org/10.1021/acs.nanolett.5b05303	journal	March 2016
Environmental Screening Effects in 2D Materials: Renormalization of the Bandgap, Electronic Structure, and Optical Spectra of Few-Layer Black Phosphorus Qiu, Diana Y.; da Jornada, Felipe H.; Louie, Steven G. Nano Letters, Vol. 17, Issue 8 https://doi.org/10.1021/acs.nanolett.7b01365	journal	July 2017
Structural, Electronic, and Magnetic Properties of Adatom Adsorptions on Black and Blue Phosphorene: A First-Principles Study Ding, Yi; Wang, Yanli The Journal of Physical Chemistry C, Vol. 119, Issue 19 https://doi.org/10.1021/jp5114152	journal	May 2015
Switching a Normal Insulator into a Topological Insulator via Electric Field with Application to Phosphorene Liu, Qihang; Zhang, Xiuwen; Abdalla, L. B. Nano Letters, Vol. 15, Issue 2 https://doi.org/10.1021/nl5043769	journal	January 2015
Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility Liu, Han; Neal, Adam T.; Zhu, Zhen ACS Nano, Vol. 8, Issue 4 https://doi.org/10.1021/nn501226z	journal	March 2014
Extraordinary Photoluminescence and Strong Temperature/Angle-Dependent Raman Responses in Few-Layer Phosphorene Zhang, Shuang; Yang, Jiong; Xu, Renjing ACS Nano, Vol. 8, Issue 9 https://doi.org/10.1021/nn503893j	journal	August 2014
Optical tuning of exciton and trion emissions in monolayer phosphorene Yang, Jiong; Xu, Renjing; Pei, Jiajie Light: Science & Applications, Vol. 4, Issue 7 https://doi.org/10.1038/lsa.2015.85	journal	July 2015
Producing air-stable monolayers of phosphorene and their defect engineering Pei, Jiajie; Gai, Xin; Yang, Jiong Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10450	journal	January 2016
Infrared fingerprints of few-layer black phosphorus Zhang, Guowei; Huang, Shenyang; Chaves, Andrey Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14071	journal	January 2017
Direct observation of the layer-dependent electronic structure in phosphorene Li, Likai; Kim, Jonghwan; Jin, Chenhao Nature Nanotechnology, Vol. 12, Issue 1 https://doi.org/10.1038/nnano.2016.171	journal	September 2016
Production of phosphorene nanoribbons Watts, Mitchell C.; Picco, Loren; Russell-Pavier, Freddie S. Nature, Vol. 568, Issue 7751 https://doi.org/10.1038/s41586-019-1074-x	journal	April 2019
Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene Cai, Yongqing; Zhang, Gang; Zhang, Yong-Wei Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06677	journal	October 2014
Vastly enhancing the chemical stability of phosphorene by employing an electric field Gao, Junfeng; Zhang, Gang; Zhang, Yong-Wei Nanoscale, Vol. 9, Issue 12 https://doi.org/10.1039/C7NR00894E	journal	January 2017
Edge effects on the electronic properties of phosphorene nanoribbons Peng, Xihong; Copple, Andrew; Wei, Qun Journal of Applied Physics, Vol. 116, Issue 14 https://doi.org/10.1063/1.4897461	journal	October 2014
Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionals Tran, Fabien; Doumont, Jan; Kalantari, Leila The Journal of Chemical Physics, Vol. 155, Issue 10 https://doi.org/10.1063/5.0059036	journal	September 2021
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Topological origin of quasi-flat edge band in phosphorene Ezawa, Motohiko New Journal of Physics, Vol. 16, Issue 11 https://doi.org/10.1088/1367-2630/16/11/115004	journal	October 2014
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
Flexoelectricity and transport properties of phosphorene nanoribbons under mechanical bending Pandey, T.; Covaci, L.; Milošević, M. V. Physical Review B, Vol. 103, Issue 23 https://doi.org/10.1103/PhysRevB.103.235406	journal	June 2021
Strain-gradient induced topological transition in bent nanoribbons of the Dirac semimetal Cd 3 As 2 Zheng, Wen-Zhuang; Zhao, Tong-Yang; Wang, An-Qi Physical Review B, Vol. 104, Issue 15 https://doi.org/10.1103/PhysRevB.104.155140	journal	October 2021
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Giant excitonic exchange splitting in Si nanowires: First-principles calculations Palummo, Maurizia; Iori, Federico; Del Sole, Rodolfo Physical Review B, Vol. 81, Issue 12 https://doi.org/10.1103/PhysRevB.81.121303	journal	March 2010
Native point defects in few-layer phosphorene Wang, V.; Kawazoe, Y.; Geng, W. T. Physical Review B, Vol. 91, Issue 4 https://doi.org/10.1103/PhysRevB.91.045433	journal	January 2015
Scaling laws of band gaps of phosphorene nanoribbons: A tight-binding calculation Taghizadeh Sisakht, Esmaeil; Zare, Mohammad H.; Fazileh, Farhad Physical Review B, Vol. 91, Issue 8 https://doi.org/10.1103/PhysRevB.91.085409	journal	February 2015
Electronic and transport properties of phosphorene nanoribbons Wu, Qingyun; Shen, Lei; Yang, Ming Physical Review B, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRevB.92.035436	journal	July 2015
Strain-induced topological phase transition in phosphorene and in phosphorene nanoribbons Taghizadeh Sisakht, E.; Fazileh, F.; Zare, M. H. Physical Review B, Vol. 94, Issue 8 https://doi.org/10.1103/PhysRevB.94.085417	journal	August 2016
Electro-optical properties of phosphorene quantum dots Saroka, V. A.; Lukyanchuk, I.; Portnoi, M. E. Physical Review B, Vol. 96, Issue 8 https://doi.org/10.1103/PhysRevB.96.085436	journal	August 2017
Optical Spectrum of MoS 2 : Many-Body Effects and Diversity of Exciton States Qiu, Diana Y.; da Jornada, Felipe H.; Louie, Steven G. Physical Review Letters, Vol. 111, Issue 21 https://doi.org/10.1103/PhysRevLett.111.216805	journal	November 2013
Strain-Induced Gap Modification in Black Phosphorus Rodin, A. S.; Carvalho, A.; Castro Neto, A. H. Physical Review Letters, Vol. 112, Issue 17 https://doi.org/10.1103/PhysRevLett.112.176801	journal	May 2014
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
Linear Scaling of the Exciton Binding Energy versus the Band Gap of Two-Dimensional Materials Choi, Jin-Ho; Cui, Ping; Lan, Haiping Physical Review Letters, Vol. 115, Issue 6 https://doi.org/10.1103/PhysRevLett.115.066403	journal	August 2015
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities Perdew, John P.; Levy, Mel Physical Review Letters, Vol. 51, Issue 20 https://doi.org/10.1103/PhysRevLett.51.1884	journal	November 1983
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators Hybertsen, Mark S.; Louie, Steven G. Physical Review Letters, Vol. 55, Issue 13 https://doi.org/10.1103/PhysRevLett.55.1418	journal	September 1985
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors Albrecht, Stefan; Reining, Lucia; Del Sole, Rodolfo Physical Review Letters, Vol. 80, Issue 20 https://doi.org/10.1103/PhysRevLett.80.4510	journal	May 1998
Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation Benedict, Lorin X.; Shirley, Eric L.; Bohn, Robert B. Physical Review Letters, Vol. 80, Issue 20 https://doi.org/10.1103/PhysRevLett.80.4514	journal	May 1998
Electron-Hole Excitations in Semiconductors and Insulators Rohlfing, Michael; Louie, Steven G. Physical Review Letters, Vol. 81, Issue 11 https://doi.org/10.1103/PhysRevLett.81.2312	journal	September 1998
First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides Nepal, Niraj K.; Yu, Liping; Yan, Qimin Physical Review Materials, Vol. 3, Issue 7 https://doi.org/10.1103/PhysRevMaterials.3.073601	journal	July 2019
Opening band gaps of low-dimensional materials at the meta-GGA level of density functional approximations Neupane, Bimal; Tang, Hong; Nepal, Niraj K. Physical Review Materials, Vol. 5, Issue 6 https://doi.org/10.1103/PhysRevMaterials.5.063803	journal	June 2021
Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation Aschebrock, Thilo; Kümmel, Stephan Physical Review Research, Vol. 1, Issue 3 https://doi.org/10.1103/PhysRevResearch.1.033082	journal	November 2019

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Title: Bending as a control knob for the electronic and optical properties of phosphorene nanoribbons

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