The seeds and homogeneous nucleation of photoinduced nonthermal melting in semiconductors due to self-amplified local dynamic instability

Liu, Wen-Hao; Luo, Jun-Wei; Li, Shu-Shen; Wang, Lin-Wang

doi:10.1126/sciadv.abn4430

The seeds and homogeneous nucleation of photoinduced nonthermal melting in semiconductors due to self-amplified local dynamic instability

Journal Article · Fri Jul 08 04:00:00 EDT 2022 · Science Advances

DOI:https://doi.org/10.1126/sciadv.abn4430· OSTI ID:1905508

^[1]; ^[1]; Li, Shu-Shen ^[1]; ^[2]

Chinese Academy of Sciences (CAS), Beijing (China); University of Chinese Academy of Sciences, Beijing (China)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Laser-induced nonthermal melting in semiconductors has been studied over the past four decades, but the underlying mechanism is still under debate. Here, by using an advanced real-time time-dependent density functional theory simulation, we reveal that the photoexcitation-induced ultrafast nonthermal melting in silicon occurs via homogeneous nucleation with random seeds originating from a self-amplified local dynamic instability. Because of this local dynamic instability, any initial small random thermal displacements of atoms can be amplified by a charge transfer of photoexcited carriers, which, in turn, creates a local self-trapping center for the excited carriers and yields the random nucleation seeds. Because a sufficient amount of photoexcited hot carriers must be cooled down to band edges before participating in the self-amplification of local lattice distortions, the time needed for hot carrier cooling is the response for the longer melting time scales at shorter laser wavelengths. This finding provides fresh insights into photoinduced ultrafast nonthermal melting.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: National Natural Science Foundation of China (NSFC); Chinese Academy of Sciences (CAS); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1905508

Journal Information:: Science Advances, Journal Name: Science Advances Journal Issue: 27 Vol. 8; ISSN 2375-2548

Publisher:: AAASCopyright Statement

Country of Publication:: United States

Language:: English

References (61)

Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics Liu, Wen‐Hao; Wang, Zhi; Chen, Zhang‐Hui WIREs Computational Molecular Science, Vol. 12, Issue 3 https://doi.org/10.1002/wcms.1577	journal	October 2021
Fundamentals of Semiconductors Yu, Peter Y.; Cardona, Manuel Graduate Texts in Physics https://doi.org/10.1007/978-3-642-00710-1	book	January 2010
Reasons to believe pulsed laser annealing of Si does not involve simple thermal melting Van Vechten, J. A.; Tsu, R.; Saris, F. W. Physics Letters A, Vol. 74, Issue 6 https://doi.org/10.1016/0375-9601(79)90241-X	journal	December 1979
Nonthermal pulsed laser annealing of Si; plasma annealing Van Vechten, J. A.; Tsu, R.; Saris, F. W. Physics Letters A, Vol. 74, Issue 6 https://doi.org/10.1016/0375-9601(79)90242-1	journal	December 1979
The analysis of a plane wave pseudopotential density functional theory code on a GPU machine Jia, Weile; Cao, Zongyan; Wang, Long Computer Physics Communications, Vol. 184, Issue 1 https://doi.org/10.1016/j.cpc.2012.08.002	journal	January 2013
Natural Orbital Branching Scheme for Time-Dependent Density Functional Theory Nonadiabatic Simulations Wang, Lin-Wang The Journal of Physical Chemistry A, Vol. 124, Issue 43 https://doi.org/10.1021/acs.jpca.0c06367	journal	October 2020
Dynamics of Photoexcited Small Polarons in Transition-Metal Oxides Zhang, Lili; Chu, Weibin; Zhao, Chuanyu The Journal of Physical Chemistry Letters, Vol. 12, Issue 9 https://doi.org/10.1021/acs.jpclett.1c00003	journal	February 2021
Detailed Balance in Ehrenfest Mixed Quantum-Classical Dynamics Parandekar, Priya V.; Tully, John C. Journal of Chemical Theory and Computation, Vol. 2, Issue 2 https://doi.org/10.1021/ct050213k	journal	January 2006
Non-thermal melting in semiconductors measured at femtosecond resolution Rousse, A.; Rischel, C.; Fourmaux, S. Nature, Vol. 410, Issue 6824 https://doi.org/10.1038/35065045	journal	March 2001
Snapshots of cooperative atomic motions in the optical suppression of charge density waves Eichberger, Maximilian; Schäfer, Hanjo; Krumova, Marina Nature, Vol. 468, Issue 7325 https://doi.org/10.1038/nature09539	journal	November 2010
Collapse of long-range charge order tracked by time-resolved photoemission at high momenta Rohwer, Timm; Hellmann, Stefan; Wiesenmayer, Martin Nature, Vol. 471, Issue 7339 https://doi.org/10.1038/nature09829	journal	March 2011
Optically excited structural transition in atomic wires on surfaces at the quantum limit Frigge, T.; Hafke, B.; Witte, T. Nature, Vol. 544, Issue 7649 https://doi.org/10.1038/nature21432	journal	March 2017
Inducing and probing non-thermal transitions in semiconductors using femtosecond laser pulses Sundaram, S. K.; Mazur, E. Nature Materials, Vol. 1, Issue 4 https://doi.org/10.1038/nmat767	journal	December 2002
The critical role of hot carrier cooling in optically excited structural transitions Liu, Wen-Hao; Luo, Jun-Wei; Li, Shu-Shen npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-021-00582-w	journal	July 2021
Light-induced charge density wave in LaTe3 Kogar, Anshul; Zong, Alfred; Dolgirev, Pavel E. Nature Physics, Vol. 16, Issue 2 https://doi.org/10.1038/s41567-019-0705-3	journal	November 2019
Coherent control of a surface structural phase transition Horstmann, Jan Gerrit; Böckmann, Hannes; Wit, Bareld Nature, Vol. 583, Issue 7815 https://doi.org/10.1038/s41586-020-2440-4	journal	July 2020
Mixed quantum-classical equilibrium Parandekar, Priya V.; Tully, John C. The Journal of Chemical Physics, Vol. 122, Issue 9 https://doi.org/10.1063/1.1856460	journal	March 2005
How Do Crystals Melt? Phillpot, Simon R.; Yip, Sidney; Wolf, Dieter Computers in Physics, Vol. 3, Issue 6 https://doi.org/10.1063/1.4822877	journal	January 1989
Laser annealing of boron‐implanted silicon Young, R. T.; White, C. W.; Clark, G. J. Applied Physics Letters, Vol. 32, Issue 3 https://doi.org/10.1063/1.89959	journal	February 1978
Femtosecond electron diffraction: heralding the era of atomically resolved dynamics Sciaini, Germán; Miller, R. J. Dwayne Reports on Progress in Physics, Vol. 74, Issue 9 https://doi.org/10.1088/0034-4885/74/9/096101	journal	August 2011
Short-wavelength free-electron laser sources and science: a review Seddon, E. A.; Clarke, J. A.; Dunning, D. J. Reports on Progress in Physics, Vol. 80, Issue 11 https://doi.org/10.1088/1361-6633/aa7cca	journal	October 2017
Nonthermal phase transitions in semiconductors induced by a femtosecond extreme ultraviolet laser pulse Medvedev, Nikita; Jeschke, Harald O.; Ziaja, Beata New Journal of Physics, Vol. 15, Issue 1 https://doi.org/10.1088/1367-2630/15/1/015016	journal	January 2013
Impurity diffusion induced dynamic electron donors in semiconductors Liu, Wen-Hao; Luo, Jun-Wei; Li, Shu-Shen Physical Review B, Vol. 100, Issue 16 https://doi.org/10.1103/PhysRevB.100.165203	journal	October 2019
Theory for the instability of the diamond structure of Si, Ge, and C induced by a dense electron-hole plasma Stampfli, P.; Bennemann, K. H. Physical Review B, Vol. 42, Issue 11 https://doi.org/10.1103/PhysRevB.42.7163	journal	October 1990
Dynamical theory of the laser-induced lattice instability of silicon Stampfli, P.; Bennemann, K. H. Physical Review B, Vol. 46, Issue 17 https://doi.org/10.1103/PhysRevB.46.10686	journal	November 1992
Time dependence of the laser-induced femtosecond lattice instability of Si and GaAs: Role of longitudinal optical distortions Stampfli, P.; Bennemann, K. H. Physical Review B, Vol. 49, Issue 11 https://doi.org/10.1103/PhysRevB.49.7299	journal	March 1994
Response of GaAs to fast intense laser pulses Graves, J. S.; Allen, R. E. Physical Review B, Vol. 58, Issue 20 https://doi.org/10.1103/PhysRevB.58.13627	journal	November 1998
Ultrafast thermal melting of laser-excited solids by homogeneous nucleation Rethfeld, B.; Sokolowski-Tinten, K.; von der Linde, D. Physical Review B, Vol. 65, Issue 9 https://doi.org/10.1103/PhysRevB.65.092103	journal	February 2002
Time-resolved diffraction profiles and atomic dynamics in short-pulse laser-induced structural transformations: Molecular dynamics study Lin, Zhibin; Zhigilei, Leonid V. Physical Review B, Vol. 73, Issue 18 https://doi.org/10.1103/PhysRevB.73.184113	journal	May 2006
Nonadiabatic molecular dynamics simulation for carrier transport in a pentathiophene butyric acid monolayer Ren, Junfeng; Vukmirović, Nenad; Wang, Lin-Wang Physical Review B, Vol. 87, Issue 20 https://doi.org/10.1103/PhysRevB.87.205117	journal	May 2013
Optimized norm-conserving Vanderbilt pseudopotentials Hamann, D. R. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085117	journal	August 2013
Thermal and nonthermal melting of silicon under femtosecond x-ray irradiation Medvedev, Nikita; Li, Zheng; Ziaja, Beata Physical Review B, Vol. 91, Issue 5 https://doi.org/10.1103/PhysRevB.91.054113	journal	February 2015
Ab initio evidence for nonthermal characteristics in ultrafast laser melting Lian, Chao; Zhang, S. B.; Meng, Sheng Physical Review B, Vol. 94, Issue 18 https://doi.org/10.1103/PhysRevB.94.184310	journal	November 2016
Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics Darkins, Robert; Ma, Pui-Wai; Murphy, Samuel T. Physical Review B, Vol. 98, Issue 2 https://doi.org/10.1103/PhysRevB.98.024304	journal	July 2018
Femtosecond x-ray diffraction can discern nonthermal from thermal melting Medvedev, N.; Kopecky, M.; Chalupsky, J. Physical Review B, Vol. 99, Issue 10 https://doi.org/10.1103/PhysRevB.99.100303	journal	March 2019
X-Ray Diffuse Scattering Measurements of Nucleation Dynamics at Femtosecond Resolution Lindenberg, A. M.; Engemann, S.; Gaffney, K. J. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.135502	journal	March 2008
Electronically Driven Structure Changes of Si Captured by Femtosecond Electron Diffraction Harb, Maher; Ernstorfer, Ralph; Hebeisen, Christoph T. Physical Review Letters, Vol. 100, Issue 15 https://doi.org/10.1103/PhysRevLett.100.155504	journal	April 2008
Anharmonic Noninertial Lattice Dynamics during Ultrafast Nonthermal Melting of InSb Zijlstra, Eeuwe S.; Walkenhorst, Jessica; Garcia, Martin E. Physical Review Letters, Vol. 101, Issue 13 https://doi.org/10.1103/PhysRevLett.101.135701	journal	September 2008
Efficient Real-Time Time-Dependent Density Functional Theory Method and its Application to a Collision of an Ion with a 2D Material Wang, Zhi; Li, Shu-Shen; Wang, Lin-Wang Physical Review Letters, Vol. 114, Issue 6 https://doi.org/10.1103/PhysRevLett.114.063004	journal	February 2015
Momentum-Resolved View of Electron-Phonon Coupling in Multilayer WSe 2 Waldecker, L.; Bertoni, R.; Hübener, H. Physical Review Letters, Vol. 119, Issue 3 https://doi.org/10.1103/PhysRevLett.119.036803	journal	July 2017
Delayed Onset of Nonthermal Melting in Single-Crystal Silicon Pumped with Hard X Rays Pardini, T.; Alameda, J.; Aquila, A. Physical Review Letters, Vol. 120, Issue 26 https://doi.org/10.1103/PhysRevLett.120.265701	journal	June 2018
Role of Thermal Equilibrium Dynamics in Atomic Motion during Nonthermal Laser-Induced Melting Wang, Xiaocui; Ekström, J. C.; Bengtsson, Å. U. J. Physical Review Letters, Vol. 124, Issue 10 https://doi.org/10.1103/PhysRevLett.124.105701	journal	March 2020
Using Diffuse Scattering to Observe X-Ray-Driven Nonthermal Melting Hartley, N. J.; Grenzer, J.; Huang, L. Physical Review Letters, Vol. 126, Issue 1 https://doi.org/10.1103/PhysRevLett.126.015703	journal	January 2021
Atomic-Scale Visualization of Ultrafast Bond Breaking in X-Ray-Excited Diamond Inoue, Ichiro; Deguchi, Yuka; Ziaja, Beata Physical Review Letters, Vol. 126, Issue 11 https://doi.org/10.1103/PhysRevLett.126.117403	journal	March 2021
Instability of the Electron-Hole Plasma in Silicon Combescot, M.; Bok, J. Physical Review Letters, Vol. 48, Issue 20 https://doi.org/10.1103/PhysRevLett.48.1413	journal	May 1982
Time-Resolved Reflectivity Measurements of Femtosecond-Optical-Pulse-Induced Phase Transitions in Silicon Shank, C. V.; Yen, R.; Hirlimann, C. Physical Review Letters, Vol. 50, Issue 6 https://doi.org/10.1103/PhysRevLett.50.454	journal	February 1983
Femtosecond-Time-Resolved Surface Structural Dynamics of Optically Excited Silicon Shank, C. V.; Yen, R.; Hirlimann, C. Physical Review Letters, Vol. 51, Issue 10 https://doi.org/10.1103/PhysRevLett.51.900	journal	September 1983
Time-resolved study of laser-induced disorder of Si surfaces Tom, H. W. K.; Aumiller, G. D.; Brito-Cruz, C. H. Physical Review Letters, Vol. 60, Issue 14 https://doi.org/10.1103/PhysRevLett.60.1438	journal	April 1988
Ultrafast electronic disordering during femtosecond laser melting of GaAs Saeta, P.; Wang, J. -K.; Siegal, Y. Physical Review Letters, Vol. 67, Issue 8 https://doi.org/10.1103/PhysRevLett.67.1023	journal	August 1991
Ab initio Molecular Dynamics Simulation of Laser Melting of Silicon Silvestrelli, Pier Luigi; Alavi, Ali; Parrinello, Michele Physical Review Letters, Vol. 77, Issue 15 https://doi.org/10.1103/PhysRevLett.77.3149	journal	October 1996
Homogeneous Nucleation Catastrophe as a Kinetic Stability Limit for Superheated Crystal Lu, K.; Li, Y. Physical Review Letters, Vol. 80, Issue 20 https://doi.org/10.1103/PhysRevLett.80.4474	journal	May 1998
Melting Mechanisms at the Limit of Superheating Jin, Z. H.; Gumbsch, P.; Lu, K. Physical Review Letters, Vol. 87, Issue 5 https://doi.org/10.1103/PhysRevLett.87.055703	journal	July 2001
Femtosecond X-Ray Measurement of Ultrafast Melting and Large Acoustic Transients Sokolowski-Tinten, K.; Blome, C.; Dietrich, C. Physical Review Letters, Vol. 87, Issue 22 https://doi.org/10.1103/PhysRevLett.87.225701	journal	November 2001
Ab-Initio Simulations of the Optical Properties of Warm Dense Gold Mazevet, S.; Clérouin, J.; Recoules, V. Physical Review Letters, Vol. 95, Issue 8 https://doi.org/10.1103/PhysRevLett.95.085002	journal	August 2005
Observation of Structural Anisotropy and the Onset of Liquidlike Motion During the Nonthermal Melting of InSb Gaffney, K. J.; Lindenberg, A. M.; Larsson, J. Physical Review Letters, Vol. 95, Issue 12 https://doi.org/10.1103/PhysRevLett.95.125701	journal	September 2005
Effect of Intense Laser Irradiation on the Lattice Stability of Semiconductors and Metals Recoules, V.; Clérouin, J.; Zérah, G. Physical Review Letters, Vol. 96, Issue 5 https://doi.org/10.1103/PhysRevLett.96.055503	journal	February 2006
Atomic-Scale Visualization of Inertial Dynamics Lindenberg, A. M. Science, Vol. 308, Issue 5720 https://doi.org/10.1126/science.1107996	journal	April 2005
Detection of Nonthermal Melting by Ultrafast X-ray Diffraction Siders, C. W. Science, Vol. 286, Issue 5443 https://doi.org/10.1126/science.286.5443.1340	journal	November 1999
Heterogeneous to homogeneous melting transition visualized with ultrafast electron diffraction Mo, M. Z.; Chen, Z.; Li, R. K. Science, Vol. 360, Issue 6396 https://doi.org/10.1126/science.aar2058	journal	June 2018
Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition Nicholson, C. W.; Lücke, A.; Schmidt, W. G. Science, Vol. 362, Issue 6416 https://doi.org/10.1126/science.aar4183	journal	November 2018
Ultrafast disordering of vanadium dimers in photoexcited VO ₂ Wall, Simon; Yang, Shan; Vidas, Luciana Science, Vol. 362, Issue 6414 https://doi.org/10.1126/science.aau3873	journal	November 2018

Similar Records

The nature of photoinduced phase transition and metastable states in vanadium dioxide

Journal Article · Thu Dec 15 23:00:00 EST 2016 · Scientific Reports · OSTI ID:1361627

The critical role of hot carrier cooling in optically excited structural transitions

Journal Article · Thu Jul 22 00:00:00 EDT 2021 · npj Computational Materials · OSTI ID:1820338

Ultrafast semiconductor laser-diode-seeded Cr:LiSAF regenerative amplifier system

Journal Article · Thu May 01 00:00:00 EDT 1997 · Applied Optics · OSTI ID:678691

Related Subjects

42 ENGINEERING

The seeds and homogeneous nucleation of photoinduced nonthermal melting in semiconductors due to self-amplified local dynamic instability

Citation Formats

References (61)

Similar Records

Related Subjects