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Ab initio evidence for nonthermal characteristics in ultrafast laser melting

Journal Article · · Physical Review. B
 [1];  [2];  [3]
  1. Chinese Academy of Sciences (CAS), Beijing (China); DOE/OSTI
  2. Rensselaer Polytechnic Inst., Troy, NY (United States)
  3. Chinese Academy of Sciences (CAS), Beijing (China); Collaborative Innovation Center of Quantum Matter, Beijing (China)
+ Show Author Affiliations
Laser melting of semiconductors has been observed for almost 40 years; surprisingly, it is not well understood where most theoretical simulations show a laser-induced thermal process. Ab initio nonadiabatic simulations based on real-time time-dependent density functional theory reveal intrinsic nonthermal melting of silicon, at a temperature far below the thermal melting temperature of 1680 K. Both excitation threshold and time evolution of diffraction intensity agree well with experiment. Nonthermal melting is attributed to excitation-induced drastic changes in bonding electron density, and the subsequent decrease in the melting barrier, rather than lattice heating as previously assumed in the two-temperature models.
Research Organization:
Rensselaer Polytechnic Inst., Troy, NY (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
SC0002623
OSTI ID:
1535789
Alternate ID(s):
OSTI ID: 1333585
Journal Information:
Physical Review. B, Journal Name: Physical Review. B Journal Issue: 18 Vol. 94; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (17)

Photoexcitation in Solids: First-Principles Quantum Simulations by Real-Time TDDFT journal July 2018
Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations journal August 2019
Ultrafast charge ordering by self-amplified exciton–phonon dynamics in TiSe2 journal January 2020
High spatial frequency periodic structures formation on silicon using near UV femtosecond laser irradiation journal January 2018
Momentum-resolved TDDFT algorithm in atomic basis for real time tracking of electronic excitation journal October 2018
Hot phonon and carrier relaxation in Si(100) determined by transient extreme ultraviolet spectroscopy journal September 2018
Thermal effects on laser-assisted field evaporation from a Si surface: A real-time first-principles study journal July 2019
Evidence for the formation of metallic In after laser irradiation of InP journal July 2019
Alignment of morphology during high spatial frequency periodic structure formation in GaAs journal October 2019
Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics journal July 2018
Ultrafast electron dynamics and orbital-dependent thermalization in photoexcited metals journal September 2018
Comment on “ Ab initio evidence for nonthermal characteristics in ultrafast laser melting” journal February 2019
Directional Forces by Momentumless Excitation and Order-to-Order Transition in Peierls-Distorted Solids: The Case of GeTe journal May 2018
Modeling of XUV-induced damage in Ru films: the role of model parameters journal January 2018
Modeling of XUV-induced damage in Ru films: the role of model parameters text January 2018
Momentum-resolved TDDFT algorithm in atomic basis for real time tracking of electronic excitation text January 2017
Hot Phonon and Carrier Relaxation in Si(100) Determined by Transient Extreme Ultraviolet Spectroscopy text January 2017

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Lattice dynamics
Materials Science
Physics
Semiconductors
Time-dependent DFT
Transition temperature
Ultrafast phenomena