TY  - JOUR
TI  - Van der Waals interactions and their impacts on the Raman spectra in two-dimensional layered atomic crystals
PY  - %2026/%07/%01
Y2  - %2026/%10/%31
JF  - Advanced Materials Research and Technology
JA  - AMRT
VL  - 1
IS  - 1
SE  - Articles
LA  - en
KW  - VAN DER WAALS INTERACTIONS
KW  - RAMAN SPECTRA
KW  - TWO-DIMENSIONAL LAYERED CRYSTALS
KW  - FIRST-PRINCIPLES CALCULATIONS
KW  - HETEROSTRUCTURES
UR  - http://techsyncpress.com/index.php/AMRT/article/view/2
AB  - Van der Waals (vdW) interactions in seven typical two-dimensional (2D) bilayer crystals, includingbilayer graphene, MoS2, WS2, phosphorene, TaSe2, SnSe, and WS2/MoS2 heterostructure areexamined by first-principles calculations. While the local density approximation (LDA) predictsa wide variety of binding energies ranging from 9 meV/angstrom2 in bilayer graphene to 34 meV/angstrom2 inbilayer SnSe, calculations with vdW corrections at the vdW-DF2 level yield a universal bindingenergy:  about 19 meV/angstrom2, in close agreement with previous report. A detailed analysis of the chargedensity redistribution induced by the interlayer coupling reveals a dramatic dierence predictedfrom LDA and vdW-DF2 among these layered systems, which span from semiconductors, semimetalsto metals. Finally, effects of interlayer coupling on the electronic and vibrational properties ofrecently fabricated WS2/MoS2 heterostructure are discussed.
ER  -