A new silicon phase with direct band gap and novel optoelectronic properties

Guo, Yaguang; Wang, Qian; Kawazoe, Yoshiyuki; Jena, Puru

doi:10.1038/srep14342

Title: A new silicon phase with direct band gap and novel optoelectronic properties

Journal Article · Wed Sep 23 00:00:00 EDT 2015 · Scientific Reports

DOI:https://doi.org/10.1038/srep14342· OSTI ID:1324969

Guo, Yaguang ^[1]; Wang, Qian ^[2]; Kawazoe, Yoshiyuki ^[3]; Jena, Puru ^[4]

Peking Univ., Beijing (China); Key Lab. of High Energy Density Physics Simulation, and IFSA Collaborative Innovation Center, Ministry of Education, Beijing (China)
Peking Univ., Beijing (China); Key Lab. of High Energy Density Physics Simulation, and IFSA Collaborative Innovation Center, Ministry of Education, Beijing (China); Virginia Commonwealth Univ., Richmond, VA (United States)
Tohoku Univ., Sendai (Japan); Kutateladze Institute of Thermophysics, Novosibirsk (Russia)
Virginia Commonwealth Univ., Richmond, VA (United States)

Due to the compatibility with the well-developed Si-based semiconductor industry, there is considerable interest in developing silicon structures with direct energy band gaps for effective sunlight harvesting. In this paper, using silicon triangles as the building block, we propose a new silicon allotrope with a direct band gap of 0.61 eV, which is dynamically, thermally and mechanically stable. Symmetry group analysis further suggests that dipole transition at the direct band gap is allowed. Additionally, this new allotrope displays large carrier mobility (~10⁴ cm/V · s) at room temperature and a low mass density (1.71 g/cm³), making it a promising material for optoelectronic applications.

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Research Organization:: Virginia Commonwealth Univ., Richmond, VA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-96ER45579

OSTI ID:: 1324969

Journal Information:: Scientific Reports, Vol. 5; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 73 works

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References (37)

Building integrated photovoltaic products: A state-of-the-art review and future research opportunities Petter Jelle, Bjørn; Breivik, Christer; Drolsum Røkenes, Hilde Solar Energy Materials and Solar Cells, Vol. 100 https://doi.org/10.1016/j.solmat.2011.12.016	journal	May 2012
Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach Xiang, H. J.; Huang, Bing; Kan, Erjun Physical Review Letters, Vol. 110, Issue 11 https://doi.org/10.1103/PhysRevLett.110.118702	journal	March 2013
Enabling Silicon for Solar-Fuel Production Sun, Ke; Shen, Shaohua; Liang, Yongqi Chemical Reviews, Vol. 114, Issue 17 https://doi.org/10.1021/cr300459q	journal	January 2014
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
Electrical properties of semimetallic silicon III and semiconductive silicon IV at ambient pressure Besson, J. M.; Mokhtari, E. H.; Gonzalez, J. Physical Review Letters, Vol. 59, Issue 4 https://doi.org/10.1103/PhysRevLett.59.473	journal	July 1987
Ab initio survey of the electronic structure of tetrahedrally bonded phases of silicon Malone, Brad D.; Sau, Jay D.; Cohen, Marvin L. Physical Review B, Vol. 78, Issue 3 https://doi.org/10.1103/PhysRevB.78.035210	journal	July 2008
Tetragonal Allotrope of Group 14 Elements Zhao, Zhisheng; Tian, Fei; Dong, Xiao Journal of the American Chemical Society, Vol. 134, Issue 30 https://doi.org/10.1021/ja304380p	journal	July 2012
Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium Cahangirov, S.; Topsakal, M.; Aktürk, E. Physical Review Letters, Vol. 102, Issue 23 https://doi.org/10.1103/PhysRevLett.102.236804	journal	June 2009
Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications Botti, Silvana; Flores-Livas, José A.; Amsler, Maximilian Physical Review B, Vol. 86, Issue 12 https://doi.org/10.1103/PhysRevB.86.121204	journal	September 2012
Direct Band Gap Silicon Allotropes Wang, Qianqian; Xu, Bo; Sun, Jian Journal of the American Chemical Society, Vol. 136, Issue 28 https://doi.org/10.1021/ja5035792	journal	July 2014
Computational search for direct band gap silicon crystals Lee, In-Ho; Lee, Jooyoung; Oh, Young Jun Physical Review B, Vol. 90, Issue 11 https://doi.org/10.1103/PhysRevB.90.115209	journal	September 2014
Solar conversion efficiency of photovoltaic and photoelectrolysis cells with carrier multiplication absorbers Hanna, M. C.; Nozik, A. J. Journal of Applied Physics, Vol. 100, Issue 7 https://doi.org/10.1063/1.2356795	journal	October 2006
Detailed balance limit of the efficiency of tandem solar cells Vos, A. De Journal of Physics D: Applied Physics, Vol. 13, Issue 5 https://doi.org/10.1088/0022-3727/13/5/018	journal	May 1980
Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells Shockley, William; Queisser, Hans J. Journal of Applied Physics, Vol. 32, Issue 3, p. 510-519 https://doi.org/10.1063/1.1736034	journal	March 1961
Raman spectra of size-selected silicon clusters and comparison with calculated structures Honea, E. C.; Ogura, A.; Murray, C. A. Nature, Vol. 366, Issue 6450 https://doi.org/10.1038/366042a0	journal	November 1993
Xiang et al. Reply: Xiang, H. J.; Huang, Bing; Kan, Erjun Physical Review Letters, Vol. 112, Issue 19 https://doi.org/10.1103/PhysRevLett.112.199802	journal	May 2014
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Crystal structures and elastic properties of superhard $Ir N_{2}$ and $Ir N_{3}$ from first principles Wu, Zhi-jian; Zhao, Er-jun; Xiang, Hong-ping Physical Review B, Vol. 76, Issue 5 https://doi.org/10.1103/PhysRevB.76.054115	journal	August 2007
Silicon nanostructures for photonics and photovoltaics Priolo, Francesco; Gregorkiewicz, Tom; Galli, Matteo Nature Nanotechnology, Vol. 9, Issue 1 https://doi.org/10.1038/nnano.2013.271	journal	January 2014
Deformation Potentials and Mobilities in Non-Polar Crystals Bardeen, J.; Shockley, W. Physical Review, Vol. 80, Issue 1 https://doi.org/10.1103/PhysRev.80.72	journal	October 1950
Charge carrier mobility in quasi-one-dimensional systems: Application to a guanine stack Beleznay, F. B.; Bogár, F.; Ladik, J. The Journal of Chemical Physics, Vol. 119, Issue 11 https://doi.org/10.1063/1.1595634	journal	September 2003
Structural, electronic, and effective-mass properties of silicon and zinc-blende group-III nitride semiconductor compounds Ramos, L. E.; Teles, L. K.; Scolfaro, L. M. R. Physical Review B, Vol. 63, Issue 16 https://doi.org/10.1103/PhysRevB.63.165210	journal	April 2001
Strain-Engineering the Anisotropic Electrical Conductance of Few-Layer Black Phosphorus Fei, Ruixiang; Yang, Li Nano Letters, Vol. 14, Issue 5 https://doi.org/10.1021/nl500935z	journal	April 2014
Mobility engineering and a metal–insulator transition in monolayer MoS2 Radisavljevic, Branimir; Kis, Andras Nature Materials, Vol. 12, Issue 9 https://doi.org/10.1038/nmat3687	journal	June 2013
Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions Long, Mengqiu; Tang, Ling; Wang, Dong ACS Nano, Vol. 5, Issue 4 https://doi.org/10.1021/nn102472s	journal	March 2011
High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus Qiao, Jingsi; Kong, Xianghua; Hu, Zhi-Xin Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5475	journal	July 2014
Linear optical properties in the projector-augmented wave methodology Gajdoš, M.; Hummer, K.; Kresse, G. Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevB.73.045112	journal	January 2006
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
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
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
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
First-Principles Determination of the Soft Mode in Cubic ${ZrO}_{2}$ Parlinski, K.; Li, Z. Q.; Kawazoe, Y. Physical Review Letters, Vol. 78, Issue 21 https://doi.org/10.1103/PhysRevLett.78.4063	journal	May 1997
First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
Comment on “Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach” Amsler, Maximilian; Flores-Livas, José A.; Botti, Silvana Physical Review Letters, Vol. 112, Issue 19 https://doi.org/10.1103/physrevlett.112.199801	journal	May 2014
Two and one-dimensional honeycomb structures of silicon and germanium Cahangirov, Seymur; Topsakal, Mehmet; Akturk, Ethem arXiv https://doi.org/10.48550/arxiv.0811.4412	text	January 2008
Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach Xiang, H. J.; Huang, Bing; Kan, Erjun arXiv https://doi.org/10.48550/arxiv.1211.0591	text	January 2012

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Inverse design in search of materials with target functionalities Zunger, Alex Nature Reviews Chemistry, Vol. 2, Issue 4 https://doi.org/10.1038/s41570-018-0121	journal	March 2018
Exploring Exemplary Optoelectronic and Charge Transport Properties of KCuX(X=Se,Te) Parveen, Atahar; Vaitheeswaran, G. Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-31300-0	journal	August 2018
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Six new silicon phases with direct band gaps Wei, Qun; Tong, Wen; Wei, Bing Physical Chemistry Chemical Physics, Vol. 21, Issue 36 https://doi.org/10.1039/c9cp03128f	journal	January 2019
Novel silicon phases and nanostructures for solar energy conversion Wippermann, Stefan; He, Yuping; Vörös, Márton Applied Physics Reviews, Vol. 3, Issue 4 https://doi.org/10.1063/1.4961724	journal	December 2016
Optical properties of lonsdaleite silicon nanowires: A promising material for optoelectronic applications Dixit, Saurabh; Shukla, A. K. Journal of Applied Physics, Vol. 123, Issue 22 https://doi.org/10.1063/1.5025856	journal	June 2018
Physical properties of Si–Ge alloys in C 2/ m phase: a comprehensive investigation Song, Yanxing; Chai, Changchun; Fan, Qingyang Journal of Physics: Condensed Matter, Vol. 31, Issue 25 https://doi.org/10.1088/1361-648x/ab11a2	journal	April 2019
A new series of two-dimensional silicon crystals with versatile electronic properties Chae, Kisung; Kim, Duck Young; Son, Young-Woo 2D Materials, Vol. 5, Issue 2 https://doi.org/10.1088/2053-1583/aaac9f	journal	February 2018
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