Bulletin of the American Physical Society
APS March Meeting 2018
Volume 63, Number 1
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session Y36: van der Waals effects in low dimensional systems
11:15 AM–1:51 PM,
Friday, March 9, 2018
LACC
Room: 410
Sponsoring
Unit:
DMP
Chair: Alexander Balandin, University of California, Riverside
Abstract ID: BAPS.2018.MAR.Y36.10
Abstract: Y36.00010 : Ab-initio Study of Polymorphic Phase Transitions of Two Dimensional MoS2*
1:27 PM–1:39 PM
Presenter:
Sera Jeon
(Physics, Pusan National University)
Authors:
Sera Jeon
(Physics, Pusan National University)
Jaekwang Lee
(Physics, Pusan National University)
Here, using first-principles density functional theory calculations, we systematically investigated the electronic properties and lattice dynamics of five polymorphic phases of MoS2 , and estimated the energy barriers required for phase transition between polymorphic phases depending on the arrangement of S atoms relative to Mo atoms. We expect our studies to provide the fundamental insight into the understanding of the novel polymorphism behavior emerging in other two dimensional materials.
*This work was supported by the National Research Foundation of Korea(NRF) grant funded by the Korea government(MSIP) (NRF-2015R1C1A1A01053810)
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2018.MAR.Y36.10
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