First-principles time-dependent simulation of laser assisted desorption of hydrogen atoms from H-Si(111) surface

Sergiy Bubin; Kálmán Varga

doi:10.1063/1.3580563

First-principles time-dependent simulation of laser assisted desorption of hydrogen atoms from H-Si(111) surface

Sergiy Bubin, Kálmán Varga

Department of Physics

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

The dynamics of hydrogen desorption from H-terminated silicon surface clusters has been simulated in the framework of real space time-dependent density functional theory complemented with molecular dynamics for ions. It has been demonstrated that by choosing an appropriate frequency and intensity of the laser it is possible to remove the hydrogen layer from the surface without destroying the structure of underlying silicon. At the laser field intensities used in the current study (0.5-2.0 V/Å) the desorption process is notably nonlinear.

Original language	English
Article number	154101
Journal	Applied Physics Letters
Volume	98
Issue number	15
DOIs	https://doi.org/10.1063/1.3580563
Publication status	Published - Apr 11 2011

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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10.1063/1.3580563

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abstract = "The dynamics of hydrogen desorption from H-terminated silicon surface clusters has been simulated in the framework of real space time-dependent density functional theory complemented with molecular dynamics for ions. It has been demonstrated that by choosing an appropriate frequency and intensity of the laser it is possible to remove the hydrogen layer from the surface without destroying the structure of underlying silicon. At the laser field intensities used in the current study (0.5-2.0 V/{\AA}) the desorption process is notably nonlinear.",

author = "Sergiy Bubin and K{\'a}lm{\'a}n Varga",

note = "Funding Information: This work has been supported by National Science Foundation through Grant No. CMMI-0927345. ",

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AU - Varga, Kálmán

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N2 - The dynamics of hydrogen desorption from H-terminated silicon surface clusters has been simulated in the framework of real space time-dependent density functional theory complemented with molecular dynamics for ions. It has been demonstrated that by choosing an appropriate frequency and intensity of the laser it is possible to remove the hydrogen layer from the surface without destroying the structure of underlying silicon. At the laser field intensities used in the current study (0.5-2.0 V/Å) the desorption process is notably nonlinear.

AB - The dynamics of hydrogen desorption from H-terminated silicon surface clusters has been simulated in the framework of real space time-dependent density functional theory complemented with molecular dynamics for ions. It has been demonstrated that by choosing an appropriate frequency and intensity of the laser it is possible to remove the hydrogen layer from the surface without destroying the structure of underlying silicon. At the laser field intensities used in the current study (0.5-2.0 V/Å) the desorption process is notably nonlinear.

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