Orbital Symmetry and the Optical Response of Single-Layer MX Monochalcogenides
Abstract
We show that the absorption spectra of single-layer GaSe and GaTe in the hexagonal phase feature exciton peaks with distinct polarization selectivity. We investigate these distinct features from first-principles calculations using the GW-BSE formalism. We show that, because of the symmetry of the bands under in-plane mirror symmetry, the bound exciton states selectively couple to either in-plane or out-of-plane polarization of the light. In particular, for a p-polarized light absorption experiment, the absorption peaks of the hydrogenic s-like excitons emerge at large angle of incidence, while the overall absorbance reduces over the rest of the spectrum.
- Authors:
-
- Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1484757
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Nano Letters
- Additional Journal Information:
- Journal Volume: 18; Journal Issue: 3; Journal ID: ISSN 1530-6984
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Antonius, Gabriel, Qiu, Diana Y., and Louie, Steven G. Orbital Symmetry and the Optical Response of Single-Layer MX Monochalcogenides. United States: N. p., 2018.
Web. doi:10.1021/acs.nanolett.7b05286.
Antonius, Gabriel, Qiu, Diana Y., & Louie, Steven G. Orbital Symmetry and the Optical Response of Single-Layer MX Monochalcogenides. United States. https://doi.org/10.1021/acs.nanolett.7b05286
Antonius, Gabriel, Qiu, Diana Y., and Louie, Steven G. 2018.
"Orbital Symmetry and the Optical Response of Single-Layer MX Monochalcogenides". United States. https://doi.org/10.1021/acs.nanolett.7b05286. https://www.osti.gov/servlets/purl/1484757.
@article{osti_1484757,
title = {Orbital Symmetry and the Optical Response of Single-Layer MX Monochalcogenides},
author = {Antonius, Gabriel and Qiu, Diana Y. and Louie, Steven G.},
abstractNote = {We show that the absorption spectra of single-layer GaSe and GaTe in the hexagonal phase feature exciton peaks with distinct polarization selectivity. We investigate these distinct features from first-principles calculations using the GW-BSE formalism. We show that, because of the symmetry of the bands under in-plane mirror symmetry, the bound exciton states selectively couple to either in-plane or out-of-plane polarization of the light. In particular, for a p-polarized light absorption experiment, the absorption peaks of the hydrogenic s-like excitons emerge at large angle of incidence, while the overall absorbance reduces over the rest of the spectrum.},
doi = {10.1021/acs.nanolett.7b05286},
url = {https://www.osti.gov/biblio/1484757},
journal = {Nano Letters},
issn = {1530-6984},
number = 3,
volume = 18,
place = {United States},
year = {Mon Feb 12 00:00:00 EST 2018},
month = {Mon Feb 12 00:00:00 EST 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Cited by: 33 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Integrated Circuits and Logic Operations Based on Single-Layer MoS 2
journal, November 2011
- Radisavljevic, Branimir; Whitwick, Michael Brian; Kis, Andras
- ACS Nano, Vol. 5, Issue 12
Single-layer MoS2 transistors
journal, January 2011
- Radisavljevic, B.; Radenovic, A.; Brivio, J.
- Nature Nanotechnology, Vol. 6, Issue 3, p. 147-150
Van der Waals heterostructures
journal, July 2013
- Geim, A. K.; Grigorieva, I. V.
- Nature, Vol. 499, Issue 7459, p. 419-425
Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
journal, November 2012
- Wang, Qing Hua; Kalantar-Zadeh, Kourosh; Kis, Andras
- Nature Nanotechnology, Vol. 7, Issue 11, p. 699-712
Atomically Thin A New Direct-Gap Semiconductor
journal, September 2010
- Mak, Kin Fai; Lee, Changgu; Hone, James
- Physical Review Letters, Vol. 105, Issue 13, Article No.136805
Probing the Role of Interlayer Coupling and Coulomb Interactions on Electronic Structure in Few-Layer MoSe 2 Nanostructures
journal, March 2015
- Bradley, Aaron J.; M. Ugeda, Miguel; da Jornada, Felipe H.
- Nano Letters, Vol. 15, Issue 4
Direct observation of the layer-dependent electronic structure in phosphorene
journal, September 2016
- Li, Likai; Kim, Jonghwan; Jin, Chenhao
- Nature Nanotechnology, Vol. 12, Issue 1
Quasiparticle band structures and optical properties of strained monolayer MoS and WS
journal, April 2013
- Shi, Hongliang; Pan, Hui; Zhang, Yong-Wei
- Physical Review B, Vol. 87, Issue 15
Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides
journal, September 2012
- Ramasubramaniam, Ashwin
- Physical Review B, Vol. 86, Issue 11
Optical Spectrum of : Many-Body Effects and Diversity of Exciton States
journal, November 2013
- Qiu, Diana Y.; da Jornada, Felipe H.; Louie, Steven G.
- Physical Review Letters, Vol. 111, Issue 21
Erratum: Optical Spectrum of : Many-Body Effects and Diversity of Exciton States [Phys. Rev. Lett. 111 , 216805 (2013)]
journal, September 2015
- Qiu, Diana Y.; da Jornada, Felipe H.; Louie, Steven G.
- Physical Review Letters, Vol. 115, Issue 11
Tightly bound trions in monolayer MoS2
journal, December 2012
- Mak, Kin Fai; He, Keliang; Lee, Changgu
- Nature Materials, Vol. 12, Issue 3
Exciton Binding Energy and Nonhydrogenic Rydberg Series in Monolayer
journal, August 2014
- Chernikov, Alexey; Berkelbach, Timothy C.; Hill, Heather M.
- Physical Review Letters, Vol. 113, Issue 7
Giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor
journal, August 2014
- Ugeda, Miguel M.; Bradley, Aaron J.; Shi, Su-Fei
- Nature Materials, Vol. 13, Issue 12
Probing excitonic states in suspended two-dimensional semiconductors by photocurrent spectroscopy
journal, October 2014
- Klots, A. R.; Newaz, A. K. M.; Wang, Bin
- Scientific Reports, Vol. 4, Issue 1
Exciton Binding Energy of Monolayer WS2
journal, March 2015
- Zhu, Bairen; Chen, Xi; Cui, Xiaodong
- Scientific Reports, Vol. 5, Issue 1
Probing excitonic dark states in single-layer tungsten disulphide
journal, August 2014
- Ye, Ziliang; Cao, Ting; O’Brien, Kevin
- Nature, Vol. 513, Issue 7517
Observation of Excitonic Rydberg States in Monolayer MoS 2 and WS 2 by Photoluminescence Excitation Spectroscopy
journal, April 2015
- Hill, Heather M.; Rigosi, Albert F.; Roquelet, Cyrielle
- Nano Letters, Vol. 15, Issue 5
Nonanalyticity, Valley Quantum Phases, and Lightlike Exciton Dispersion in Monolayer Transition Metal Dichalcogenides: Theory and First-Principles Calculations
journal, October 2015
- Qiu, Diana Y.; Cao, Ting; Louie, Steven G.
- Physical Review Letters, Vol. 115, Issue 17
Screening and many-body effects in two-dimensional crystals: Monolayer
journal, June 2016
- Qiu, Diana Y.; da Jornada, Felipe H.; Louie, Steven G.
- Physical Review B, Vol. 93, Issue 23
Valley-selective circular dichroism of monolayer molybdenum disulphide
journal, January 2012
- Cao, Ting; Wang, Gang; Han, Wenpeng
- Nature Communications, Vol. 3, Issue 1
Coupled Spin and Valley Physics in Monolayers of and Other Group-VI Dichalcogenides
journal, May 2012
- Xiao, Di; Liu, Gui-Bin; Feng, Wanxiang
- Physical Review Letters, Vol. 108, Issue 19
Control of valley polarization in monolayer MoS2 by optical helicity
journal, June 2012
- Mak, Kin Fai; He, Keliang; Shan, Jie
- Nature Nanotechnology, Vol. 7, Issue 8
Highly efficient gas molecule-tunable few-layer GaSe phototransistors
journal, January 2016
- Yang, Shengxue; Yue, Qu; Cai, Hui
- Journal of Materials Chemistry C, Vol. 4, Issue 2
Synthesis, properties and applications of 2D layered M III X VI (M = Ga, In; X = S, Se, Te) materials
journal, January 2016
- Xu, Kai; Yin, Lei; Huang, Yun
- Nanoscale, Vol. 8, Issue 38
One-step synthesis of p-type GaSe nanoribbons and their excellent performance in photodetectors and phototransistors
journal, January 2016
- Xiong, Xing; Zhang, Qi; Zhou, Xing
- Journal of Materials Chemistry C, Vol. 4, Issue 33
Optical conduction in amorphous GaSe thin films
journal, July 2016
- Qasrawi, A. F.; Khanfar, Hazem. K.; Kmail, Renal R. N.
- Optik, Vol. 127, Issue 13
Red-to-Ultraviolet Emission Tuning of Two-Dimensional Gallium Sulfide/Selenide
journal, September 2015
- Jung, Chan Su; Shojaei, Fazel; Park, Kidong
- ACS Nano, Vol. 9, Issue 10
Highly sensitive phototransistor based on GaSe nanosheets
journal, October 2015
- Huang, Hai; Wang, Peng; Gao, Yanqing
- Applied Physics Letters, Vol. 107, Issue 14
Strong enhancement of photoresponsivity with shrinking the electrodes spacing in few layer GaSe photodetectors
journal, January 2015
- Cao, Yufei; Cai, Kaiming; Hu, Pingan
- Scientific Reports, Vol. 5, Issue 1
Epitaxy and Photoresponse of Two-Dimensional GaSe Crystals on Flexible Transparent Mica Sheets
journal, January 2014
- Zhou, Yubing; Nie, Yufeng; Liu, Yujing
- ACS Nano, Vol. 8, Issue 2
Controlled Vapor Phase Growth of Single Crystalline, Two-Dimensional GaSe Crystals with High Photoresponse
journal, June 2014
- Li, Xufan; Lin, Ming-Wei; Puretzky, Alexander A.
- Scientific Reports, Vol. 4, Issue 1
Synthesis and Photoresponse of Large GaSe Atomic Layers
journal, May 2013
- Lei, Sidong; Ge, Liehui; Liu, Zheng
- Nano Letters, Vol. 13, Issue 6
GaS and GaSe Ultrathin Layer Transistors
journal, June 2012
- Late, Dattatray J.; Liu, Bin; Luo, Jiajun
- Advanced Materials, Vol. 24, Issue 26
Synthesis of Few-Layer GaSe Nanosheets for High Performance Photodetectors
journal, June 2012
- Hu, PingAn; Wen, Zhenzhong; Wang, Lifeng
- ACS Nano, Vol. 6, Issue 7
Layer-Dependent Nonlinear Optical Properties and Stability of Non-Centrosymmetric Modification in Few-Layer GaSe Sheets
journal, December 2014
- Jie, Wenjing; Chen, Xi; Li, Dian
- Angewandte Chemie International Edition, Vol. 54, Issue 4
Pulsed Laser Deposition of Photoresponsive Two-Dimensional GaSe Nanosheet Networks
journal, August 2014
- Mahjouri-Samani, Masoud; Gresback, Ryan; Tian, Mengkun
- Advanced Functional Materials, Vol. 24, Issue 40, p. 6365-6371
High-performance flexible photodetectors based on GaTe nanosheets
journal, January 2015
- Wang, Zhenxing; Safdar, Muhammad; Mirza, Misbah
- Nanoscale, Vol. 7, Issue 16
Optical anisotropy in GaSe
journal, June 1975
- Liang, W. Y.
- Journal of Physics C: Solid State Physics, Vol. 8, Issue 11
Transition from parabolic to ring-shaped valence band maximum in few-layer GaS, GaSe, and InSe
journal, December 2014
- Rybkovskiy, Dmitry V.; Osadchy, Alexander V.; Obraztsova, Elena D.
- Physical Review B, Vol. 90, Issue 23
Tunable Magnetism and Half-Metallicity in Hole-Doped Monolayer GaSe
journal, June 2015
- Cao, Ting; Li, Zhenglu; Louie, Steven G.
- Physical Review Letters, Vol. 114, Issue 23
Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes
journal, February 2004
- Spataru, Catalin D.; Ismail-Beigi, Sohrab; Benedict, Lorin X.
- Physical Review Letters, Vol. 92, Issue 7
The Optical Resonances in Carbon Nanotubes Arise from Excitons
journal, May 2005
- Wang, F.
- Science, Vol. 308, Issue 5723
Electron−Hole Interaction in Carbon Nanotubes: Novel Screening and Exciton Excitation Spectra
journal, April 2009
- Deslippe, Jack; Dipoppa, Mario; Prendergast, David
- Nano Letters, Vol. 9, Issue 4
Electron-hole excitations and optical spectra from first principles
journal, August 2000
- Rohlfing, Michael; Louie, Steven G.
- Physical Review B, Vol. 62, Issue 8
Huge Excitonic Effects in Layered Hexagonal Boron Nitride
journal, January 2006
- Arnaud, B.; Lebègue, S.; Rabiller, P.
- Physical Review Letters, Vol. 96, Issue 2
Nanotexturing To Enhance Photoluminescent Response of Atomically Thin Indium Selenide with Highly Tunable Band Gap
journal, April 2016
- Brotons-Gisbert, Mauro; Andres-Penares, Daniel; Suh, Joonki
- Nano Letters, Vol. 16, Issue 5
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009
- Gonze, X.; Amadon, B.; Anglade, P. -M.
- Computer Physics Communications, Vol. 180, Issue 12
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012
- Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A.
- Computer Physics Communications, Vol. 183, Issue 6
Coulomb-hole summations and energies for calculations with limited number of empty orbitals: A modified static remainder approach
journal, April 2013
- Deslippe, Jack; Samsonidze, Georgy; Jain, Manish
- Physical Review B, Vol. 87, Issue 16
Truncation of periodic image interactions for confined systems
journal, June 2006
- Ismail-Beigi, Sohrab
- Physical Review B, Vol. 73, Issue 23
How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS
journal, December 2013
- Hüser, Falco; Olsen, Thomas; Thygesen, Kristian S.
- Physical Review B, Vol. 88, Issue 24
Effect of spin-orbit interaction on the optical spectra of single-layer, double-layer, and bulk MoS
journal, July 2013
- Molina-Sánchez, Alejandro; Sangalli, Davide; Hummer, Kerstin
- Physical Review B, Vol. 88, Issue 4
Efficient many-body calculations for two-dimensional materials using exact limits for the screened potential: Band gaps of -BN, and phosphorene
journal, October 2016
- Rasmussen, Filip A.; Schmidt, Per S.; Winther, Kirsten T.
- Physical Review B, Vol. 94, Issue 15
Nonuniform sampling schemes of the Brillouin zone for many-electron perturbation-theory calculations in reduced dimensionality
journal, January 2017
- da Jornada, Felipe H.; Qiu, Diana Y.; Louie, Steven G.
- Physical Review B, Vol. 95, Issue 3
Symmetry, distorted band structure, and spin-orbit coupling of group-III metal-monochalcogenide monolayers
journal, November 2015
- Li, Pengke; Appelbaum, Ian
- Physical Review B, Vol. 92, Issue 19
Environmental Screening Effects in 2D Materials: Renormalization of the Bandgap, Electronic Structure, and Optical Spectra of Few-Layer Black Phosphorus
journal, July 2017
- Qiu, Diana Y.; da Jornada, Felipe H.; Louie, Steven G.
- Nano Letters, Vol. 17, Issue 8
Oxidation dynamics of ultrathin GaSe probed through Raman spectroscopy
journal, June 2017
- Bergeron, Alaric; Ibrahim, John; Leonelli, Richard
- Applied Physics Letters, Vol. 110, Issue 24
Dielectric screening in two-dimensional insulators: Implications for excitonic and impurity states in graphane
journal, August 2011
- Cudazzo, Pierluigi; Tokatly, Ilya V.; Rubio, Angel
- Physical Review B, Vol. 84, Issue 8
Works referencing / citing this record:
Emergence of valley selectivity in monolayer tin( ii ) sulphide
journal, January 2019
- Chatzikyriakou, Eleni; Kioseoglou, Joseph
- Nanoscale Advances, Vol. 1, Issue 12
Effects of interlayer interactions on the nanoindentation response of freely suspended multilayer gallium telluride
journal, January 2020
- Zhang, Jin; Zhou, Yan; Ying, Penghua
- Nanotechnology, Vol. 31, Issue 16
Second-harmonic generation in single-layer monochalcogenides: A response from first-principles real-time simulations
journal, July 2019
- Attaccalite, Claudio; Palummo, Maurizia; Cannuccia, Elena
- Physical Review Materials, Vol. 3, Issue 7
Saddle-Point Excitons and Their Extraordinary Light Absorption in 2D β-Phase Group-IV Monochalcogenides
journal, October 2018
- Luo, Nannan; Wang, Chong; Jiang, Zeyu
- Advanced Functional Materials, Vol. 28, Issue 46
Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations
journal, August 2019
- Wei, Wei; Huang, Baibiao; Dai, Ying
- WIREs Computational Molecular Science, Vol. 10, Issue 3
Theory and Ab Initio Calculation of Optically Excited States—Recent Advances in 2D Materials
journal, December 2019
- Xie, Kaichen; Li, Xiaosong; Cao, Ting
- Advanced Materials
Controlling Defects in Continuous 2D GaS Films for High‐Performance Wavelength‐Tunable UV‐Discriminating Photodetectors
journal, November 2019
- Lu, Yang; Chen, Jun; Chen, Tongxin
- Advanced Materials, Vol. 32, Issue 7
Two-dimensional O-phase group III monochalcogenides for photocatalytic water splitting
journal, October 2019
- Wen, Cuilian; Zhang, Zhiyuan; Guo, Zhonglu
- Journal of Physics: Condensed Matter, Vol. 32, Issue 6
Tunable Electronic Properties and Giant Spontaneous Polarization in Graphene/Monolayer GeS van der Waals Heterostructure
journal, June 2019
- Wang, Qianjin; Tan, Qiuhong; Liu, Yingkai
- physica status solidi (b), Vol. 256, Issue 11
Control of excitonic absorption by thickness variation in few-layer GaSe
journal, July 2019
- Budweg, Arne; Yadav, Dinesh; Grupp, Alexander
- Physical Review B, Vol. 100, Issue 4
Out-of-plane orientation of luminescent excitons in two-dimensional indium selenide
journal, September 2019
- Brotons-Gisbert, Mauro; Proux, Raphaël; Picard, Raphaël
- Nature Communications, Vol. 10, Issue 1
Control of excitonic absorption by thickness variation in few-layer GaSe
text, January 2017
- Budweg, Arne; Yadav, Dinesh; Grupp, Alexander
- arXiv
Out-of-plane orientation of luminescent excitons in two-dimensional indium selenide
journal, September 2019
- Brotons-Gisbert, Mauro; Proux, Raphaël; Picard, Raphaël
- Nature Communications, Vol. 10, Issue 1