Strain-engineered optoelectronic properties of 2D transition metal dichalcogenide lateral heterostructures

Lee, Jaekwang; Huang, Jingsong; Sumpter, Bobby G.; Yoon, Mina

doi:10.1088/2053-1583/aa5542

Strain-engineered optoelectronic properties of 2D transition metal dichalcogenide lateral heterostructures

Journal Article · Fri Feb 17 00:00:00 EST 2017 · 2D Materials

DOI:https://doi.org/10.1088/2053-1583/aa5542· OSTI ID:1346620

Lee, Jaekwang ^[1]; Huang, Jingsong ^[2]; Sumpter, Bobby G. ^[2]; Yoon, Mina ^[3]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences; Pusan National Univ., Busan (Korea, Republic of). Dept. of Physics
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences. Computer Science and Mathematics Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics and Astronomy

Compared with their bulk counterparts, 2D materials can sustain much higher elastic strain at which optical quantities such as bandgaps and absorption spectra governing optoelectronic device performance can be modified with relative ease. Using first-principles density functional theory and quasiparticle GW calculations, we demonstrate how uniaxial tensile strain can be utilized to optimize the electronic and optical properties of transition metal dichalcogenide lateral (in-plane) heterostructures such as MoX₂/WX₂ (X = S, Se, Te). We find that these lateral-type heterostructures may facilitate efficient electron–hole separation for light detection/harvesting and preserve their type II characteristic up to 12% of uniaxial strain. Based on the strain-dependent bandgap and band offset, we show that uniaxial tensile strain can significantly increase the power conversion efficiency of these lateral heterostructures. Our results suggest that these strain-engineered lateral heterostructures are promising for optimizing optoelectronic device performance by selectively tuning the energetics of the bandgap.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC)

Contributing Organization:: Pusan National Univ., Busan (Korea, Republic of); Univ. of Tennessee, Knoxville, TN (United States)

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725

OSTI ID:: 1346620

Alternate ID(s):: OSTI ID: 22801011

Journal Information:: 2D Materials, Journal Name: 2D Materials Journal Issue: 2 Vol. 4; ISSN 2053-1583

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

References (57)

Design Rules for Donors in Bulk-Heterojunction Solar Cells—Towards 10 % Energy-Conversion Efficiency Scharber, M. C.; Mühlbacher, D.; Koppe, M. Advanced Materials, Vol. 18, Issue 6, p. 789-794 https://doi.org/10.1002/adma.200501717	journal	March 2006
Band Engineering for Novel Two-Dimensional Atomic Layers Zeng, Qingsheng; Wang, Hong; Fu, Wei Small, Vol. 11, Issue 16, p. 1868-1884 https://doi.org/10.1002/smll.201402380	journal	December 2014
First Principles Approaches to Spectroscopic Properties of Complex Materials Di Valentin, Cristiana; Botti, Silvana; Cococcioni, Matteo Topics in Current Chemistry https://doi.org/10.1007/978-3-642-55068-3	book	September 2014
Proposed reference irradiance spectra for solar energy systems testing Gueymard, C. A.; Myers, D.; Emery, K. Solar Energy, Vol. 73, Issue 6 https://doi.org/10.1016/S0038-092X(03)00005-7	journal	December 2002
Tuning Carrier Confinement in the MoS ₂ /WS ₂ Lateral Heterostructure Kang, Jun; Sahin, Hasan; Peeters, François M. The Journal of Physical Chemistry C, Vol. 119, Issue 17 https://doi.org/10.1021/acs.jpcc.5b00814	journal	April 2015
Molecular and Morphological Influences on the Open Circuit Voltages of Organic Photovoltaic Devices Perez, M. Dolores; Borek, Carsten; Forrest, Stephen R. Journal of the American Chemical Society, Vol. 131, Issue 26 https://doi.org/10.1021/ja9007722	journal	July 2009
Stable, Single-Layer MX ₂ Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure Ataca, C.; Şahin, H.; Ciraci, S. The Journal of Physical Chemistry C, Vol. 116, Issue 16 https://doi.org/10.1021/jp212558p	journal	April 2012
Tuning Electronic and Magnetic Properties of Early Transition-Metal Dichalcogenides via Tensile Strain Guo, Hongyan; Lu, Ning; Wang, Lu The Journal of Physical Chemistry C, Vol. 118, Issue 13 https://doi.org/10.1021/jp501734s	journal	March 2014
Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides Zhou, Jia; Huang, Jingsong; Sumpter, Bobby G. The Journal of Physical Chemistry C, Vol. 118, Issue 29 https://doi.org/10.1021/jp504299e	journal	June 2014
Bilayer Phosphorene: Effect of Stacking Order on Bandgap and Its Potential Applications in Thin-Film Solar Cells Dai, Jun; Zeng, Xiao Cheng The Journal of Physical Chemistry Letters, Vol. 5, Issue 7 https://doi.org/10.1021/jz500409m	journal	March 2014
Extraordinary Room-Temperature Photoluminescence in Triangular WS ₂ Monolayers Gutiérrez, Humberto R.; Perea-López, Nestor; Elías, Ana Laura Nano Letters, Vol. 13, Issue 8 https://doi.org/10.1021/nl3026357	journal	December 2012
Bandgap Engineering of Strained Monolayer and Bilayer MoS₂ Conley, Hiram J.; Wang, Bin; Ziegler, Jed I. Nano Letters, Vol. 13, Issue 8, p. 3626-3630 https://doi.org/10.1021/nl4014748	journal	July 2013
Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials Bernardi, Marco; Palummo, Maurizia; Grossman, Jeffrey C. Nano Letters, Vol. 13, Issue 8, p. 3664-3670 https://doi.org/10.1021/nl401544y	journal	July 2013
Local Strain Engineering in Atomically Thin MoS ₂ Castellanos-Gomez, Andres; Roldán, Rafael; Cappelluti, Emmanuele Nano Letters, Vol. 13, Issue 11 https://doi.org/10.1021/nl402875m	journal	October 2013
SiC ₂ Siligraphene and Nanotubes: Novel Donor Materials in Excitonic Solar Cells Zhou, Liu-Jiang; Zhang, Yong-Fan; Wu, Li-Ming Nano Letters, Vol. 13, Issue 11 https://doi.org/10.1021/nl403010s	journal	October 2013
Synthesis of Lateral Heterostructures of Semiconducting Atomic Layers Zhang, Xin-Quan; Lin, Chin-Hao; Tseng, Yu-Wen Nano Letters, Vol. 15, Issue 1 https://doi.org/10.1021/nl503744f	journal	December 2014
Equally Efficient Interlayer Exciton Relaxation and Improved Absorption in Epitaxial and Nonepitaxial MoS ₂ /WS ₂ Heterostructures Yu, Yifei; Hu, Shi; Su, Liqin Nano Letters, Vol. 15, Issue 1 https://doi.org/10.1021/nl5038177	journal	December 2014
Emerging Photoluminescence in Monolayer MoS₂ Splendiani, Andrea; Sun, Liang; Zhang, Yuanbo Nano Letters, Vol. 10, Issue 4, p. 1271-1275 https://doi.org/10.1021/nl903868w	journal	April 2010
Stretching and Breaking of Ultrathin MoS ₂ Bertolazzi, Simone; Brivio, Jacopo; Kis, Andras ACS Nano, Vol. 5, Issue 12 https://doi.org/10.1021/nn203879f	journal	November 2011
Semiconducting Monolayer Materials as a Tunable Platform for Excitonic Solar Cells Bernardi, Marco; Palummo, Maurizia; Grossman, Jeffrey C. ACS Nano, Vol. 6, Issue 11 https://doi.org/10.1021/nn303815z	journal	October 2012
Evolution of Electronic Structure in Atomically Thin Sheets of WS ₂ and WSe ₂ Zhao, Weijie; Ghorannevis, Zohreh; Chu, Leiqiang ACS Nano, Vol. 7, Issue 1 https://doi.org/10.1021/nn305275h	journal	December 2012
Ultrafast Charge Separation and Indirect Exciton Formation in a MoS ₂ –MoSe ₂ van der Waals Heterostructure Ceballos, Frank; Bellus, Matthew Z.; Chiu, Hsin-Ying ACS Nano, Vol. 8, Issue 12 https://doi.org/10.1021/nn505736z	journal	November 2014
Van der Waals heterostructures Geim, A. K.; Grigorieva, I. V. Nature, Vol. 499, Issue 7459, p. 419-425 https://doi.org/10.1038/nature12385	journal	July 2013
Probing excitonic dark states in single-layer tungsten disulphide Ye, Ziliang; Cao, Ting; O’Brien, Kevin Nature, Vol. 513, Issue 7517 https://doi.org/10.1038/nature13734	journal	August 2014
The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets Chhowalla, Manish; Shin, Hyeon Suk; Eda, Goki Nature Chemistry, Vol. 5, Issue 4, p. 263-275 https://doi.org/10.1038/nchem.1589	journal	April 2013
Structural phase transitions in two-dimensional Mo- and W-dichalcogenide monolayers Duerloo, Karel-Alexander N.; Li, Yao; Reed, Evan J. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5214	journal	July 2014
Spatially resolved one-dimensional boundary states in graphene–hexagonal boron nitride planar heterostructures Park, Jewook; Lee, Jaekwang; Liu, Lei Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6403	journal	November 2014
Patterned arrays of lateral heterojunctions within monolayer two-dimensional semiconductors Mahjouri-Samani, Masoud; Lin, Ming-Wei; Wang, Kai Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8749	journal	July 2015
Vertical and in-plane heterostructures from WS₂/MoS₂ monolayers Gong, Yongji; Lin, Junhao; Wang, Xingli Nature Materials, Vol. 13, Issue 12, p. 1135-1142 https://doi.org/10.1038/nmat4091	journal	September 2014
Ultrafast charge transfer in atomically thin MoS2/WS2 heterostructures Hong, Xiaoping; Kim, Jonghwan; Shi, Su-Fei Nature Nanotechnology, Vol. 9, Issue 9 https://doi.org/10.1038/nnano.2014.167	journal	August 2014
Strain-engineered artificial atom as a broad-spectrum solar energy funnel Feng, Ji; Qian, Xiaofeng; Huang, Cheng-Wei Nature Photonics, Vol. 6, Issue 12 https://doi.org/10.1038/nphoton.2012.285	journal	November 2012
Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides Terrones, Humberto; López-Urías, Florentino; Terrones, Mauricio Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep01549	journal	March 2013
Exciton Binding Energy of Monolayer WS2 Zhu, Bairen; Chen, Xi; Cui, Xiaodong Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep09218	journal	March 2015
Tungsten Ditelluride: a layered semimetal Lee, Chia-Hui; Silva, Eduardo Cruz; Calderin, Lazaro Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep10013	journal	June 2015
Electronic structures and theoretical modelling of two-dimensional group-VIB transition metal dichalcogenides Liu, Gui-Bin; Xiao, Di; Yao, Yugui Chemical Society Reviews, Vol. 44, Issue 9 https://doi.org/10.1039/C4CS00301B	journal	January 2015
Strain engineering of WS ₂ , WSe ₂ , and WTe ₂ Amin, B.; Kaloni, T. P.; Schwingenschlögl, U. RSC Advances, Vol. 4, Issue 65 https://doi.org/10.1039/C4RA06378C	journal	January 2014
Fundamentals of lateral and vertical heterojunctions of atomically thin materials Pant, Anupum; Mutlu, Zafer; Wickramaratne, Darshana Nanoscale, Vol. 8, Issue 7 https://doi.org/10.1039/C5NR08982D	journal	January 2016
van der Waals trilayers and superlattices: modification of electronic structures of MoS ₂ by intercalation Lu, Ning; Guo, Hongyan; Wang, Lu Nanoscale, Vol. 6, Issue 9 https://doi.org/10.1039/c4nr00783b	journal	January 2014
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Band offsets and heterostructures of two-dimensional semiconductors Kang, Jun; Tongay, Sefaattin; Zhou, Jian Applied Physics Letters, Vol. 102, Issue 1 https://doi.org/10.1063/1.4774090	journal	January 2013
Band alignment of two-dimensional transition metal dichalcogenides: Application in tunnel field effect transistors Gong, Cheng; Zhang, Hengji; Wang, Weihua Applied Physics Letters, Vol. 103, Issue 5 https://doi.org/10.1063/1.4817409	journal	July 2013
Mechanical and thermal properties of h -MX ₂ (M = Cr, Mo, W; X = O, S, Se, Te) monolayers: A comparative study Çakır, Deniz; Peeters, François M.; Sevik, Cem Applied Physics Letters, Vol. 104, Issue 20 https://doi.org/10.1063/1.4879543	journal	May 2014
Role of strain on electronic and mechanical response of semiconducting transition-metal dichalcogenide monolayers: An ab-initio study Guzman, David M.; Strachan, Alejandro Journal of Applied Physics, Vol. 115, Issue 24 https://doi.org/10.1063/1.4883995	journal	June 2014
Strain and electric field induced electronic properties of two-dimensional hybrid bilayers of transition-metal dichalcogenides Sharma, Munish; Kumar, Ashok; Ahluwalia, P. K. Journal of Applied Physics, Vol. 116, Issue 6 https://doi.org/10.1063/1.4892798	journal	August 2014
First-principles study of the structural and electronic properties of MoS ₂ –WS ₂ and MoS ₂ –MoTe ₂ monolayer heterostructures Wang, Qianwen; Wu, Ping; Cao, Gengyu Journal of Physics D: Applied Physics, Vol. 46, Issue 50 https://doi.org/10.1088/0022-3727/46/50/505308	journal	November 2013
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
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
Implementation and performance of the frequency-dependent G W method within the PAW framework Shishkin, M.; Kresse, G. Physical Review B, Vol. 74, Issue 3 https://doi.org/10.1103/PhysRevB.74.035101	journal	July 2006
Self-consistent G W calculations for semiconductors and insulators Shishkin, M.; Kresse, G. Physical Review B, Vol. 75, Issue 23 https://doi.org/10.1103/PhysRevB.75.235102	journal	June 2007
Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides Ramasubramaniam, Ashwin Physical Review B, Vol. 86, Issue 11 https://doi.org/10.1103/PhysRevB.86.115409	journal	September 2012
Effects of confinement and environment on the electronic structure and exciton binding energy of MoS 2 from first principles Komsa, Hannu-Pekka; Krasheninnikov, Arkady V. Physical Review B, Vol. 86, Issue 24 https://doi.org/10.1103/PhysRevB.86.241201	journal	December 2012
Quasiparticle band structures and optical properties of strained monolayer MoS 2 and WS 2 Shi, Hongliang; Pan, Hui; Zhang, Yong-Wei Physical Review B, Vol. 87, Issue 15 https://doi.org/10.1103/PhysRevB.87.155304	journal	April 2013
Electronic structures and optical properties of realistic transition metal dichalcogenide heterostructures from first principles Komsa, Hannu-Pekka; Krasheninnikov, Arkady V. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085318	journal	August 2013
Atomically Thin MoS2 A New Direct-Gap Semiconductor Mak, Kin Fai; Lee, Changgu; Hone, James Physical Review Letters, Vol. 105, Issue 13, Article No.136805 https://doi.org/10.1103/PhysRevLett.105.136805	journal	September 2010
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
Exciton Binding Energy and Nonhydrogenic Rydberg Series in Monolayer WS 2 Chernikov, Alexey; Berkelbach, Timothy C.; Hill, Heather M. Physical Review Letters, Vol. 113, Issue 7 https://doi.org/10.1103/PhysRevLett.113.076802	journal	August 2014

Cited By (14)

Liquid Exfoliation of Icosahedral Quasicrystals Yadav, Thakur Prasad; Woellner, Cristiano F.; Sinha, Shyam K. Advanced Functional Materials, Vol. 28, Issue 26 https://doi.org/10.1002/adfm.201801181	journal	April 2018
Microscale Spectroscopic Mapping of 2D Optical Materials Dong, Xingchen; Yetisen, Ali K.; Köhler, Michael H. Advanced Optical Materials, Vol. 7, Issue 18 https://doi.org/10.1002/adom.201900324	journal	May 2019
Charge Density Waves Driven by Peierls Instability at the Interface of Two‐Dimensional Lateral Heterostructures Choi, Jin‐Ho; Liu, Shuyuan; Zhang, Wan Small, Vol. 14, Issue 50 https://doi.org/10.1002/smll.201803040	journal	October 2018
Recent Advances in 2D Lateral Heterostructures Wang, Jianwei; Li, Zhiqiang; Chen, Haiyuan Nano-Micro Letters, Vol. 11, Issue 1 https://doi.org/10.1007/s40820-019-0276-y	journal	June 2019
Type-II InSe/MoSe ₂ (WSe ₂ ) van der Waals heterostructures: vertical strain and electric field effects Li, Xueping; Jia, Guangrui; Du, Juan Journal of Materials Chemistry C, Vol. 6, Issue 37 https://doi.org/10.1039/c8tc03047b	journal	January 2018
Growth of vertical heterostructures based on orthorhombic SnSe/hexagonal In ₂ Se ₃ for high-performance photodetectors Li, Xuan-Ze; Wang, Yi-Fan; Xia, Jing Nanoscale Advances, Vol. 1, Issue 7 https://doi.org/10.1039/c9na00120d	journal	January 2019
Dose-dependent effect of proton irradiation on electrical properties of WSe ₂ ambipolar field effect transistors Shin, Jiwon; Cho, Kyungjune; Kim, Tae-Young Nanoscale, Vol. 11, Issue 29 https://doi.org/10.1039/c9nr03345a	journal	January 2019
Bidirectional heterostructures consisting of graphene and lateral MoS ₂ /WS ₂ composites: a first-principles study Tang, Yingqi; Li, Hao; Mao, Xiaotong RSC Advances, Vol. 9, Issue 60 https://doi.org/10.1039/c9ra05692k	journal	January 2019
Strain tuning of excitons in monolayer WSe 2 Aslan, Ozgur Burak; Deng, Minda; Heinz, Tony F. Physical Review B, Vol. 98, Issue 11 https://doi.org/10.1103/physrevb.98.115308	journal	September 2018
Strain-controlled magnetic and optical properties of monolayer 2 H − TaS e 2 Chowdhury, Sugata; Simpson, Jeffrey R.; Einstein, T. L. Physical Review Materials, Vol. 3, Issue 8 https://doi.org/10.1103/physrevmaterials.3.084004	journal	August 2019
Heterogeneous Integration of 2D Materials: Recent Advances in Fabrication and Functional Device Applications Sankar, Indhana Veera; Jeon, Jaeho; Jang, Sung Kyu Nano, Vol. 14, Issue 12 https://doi.org/10.1142/s1793292019300093	journal	December 2019
Emerging photoluminescence from defective vanadium diselenide nanosheets Ghobadi, Amir; Ghobadi, Turkan Gamze Ulusoy; Okyay, Ali Kemal Photonics Research, Vol. 6, Issue 4 https://doi.org/10.1364/prj.6.000244	journal	January 2018
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy Golze, Dorothea; Dvorak, Marc; Rinke, Patrick Frontiers in Chemistry, Vol. 7 https://doi.org/10.3389/fchem.2019.00377	journal	July 2019
Physical Properties and Photovoltaic Application of Semiconducting Pd2Se3 Monolayer Li, Xiaoyin; Zhang, Shunhong; Guo, Yaguang Nanomaterials, Vol. 8, Issue 10 https://doi.org/10.3390/nano8100832	journal	October 2018

Similar Records

Strain-Induced Lateral Heterostructures in Patterned Semiconductor Nanomembranes for Micro- and Optoelectronics

Journal Article · Wed Jun 09 20:00:00 EDT 2021 · ACS Applied Nano Materials · OSTI ID:1812500

Ultrasensitive tunability of the direct bandgap of 2D [Twp-dimensional] InSe flakes via strain engineering

Journal Article · Sun Jan 28 19:00:00 EST 2018 · 2D Materials · OSTI ID:1461129

Related Subjects

2D materials
36 MATERIALS SCIENCE
lateral heterostructure
optoelectronic properties
strain engineering
transition metal dichalcogenides

Strain-engineered optoelectronic properties of 2D transition metal dichalcogenide lateral heterostructures

Citation Formats

References (57)

Cited By (14)

Similar Records

Related Subjects