Optical Properties of Triangular Molybdenum Disulfide Nanoflakes.
The results from calculations of optical and electronic properties of triangular MoS2 nanoflakes with edge lengths ranging from 1.6 to 10.4 nm are presented. The optical spectra were calculated using the time-dependent extension of the density-functional tight-binding method (TD-DFTB). The size effect in the optical absorption spectra is clearly visible. With decreasing length of the nanoflakes edges, the long-wavelength absorption in the range of visible light is shifted toward short-wavelength absorption, confirming a quantum-confinement-like behavior of these flakes. In contrast, the edges of the nanoflakes exhibit a distinct metallic-like behavior. The relation of the absorption properties to the observed photoluminescence of MoS2 nanoflakes is discussed in a qualitative manner.
†Physikalische Chemie, Technische Universität Dresden, Bergstr. 66b, 01069 Dresden, Germany.|‡Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Str. 38, 01187 Dresden, Germany.
Tsegabirhan B
TB
Wendumu
†Physikalische Chemie, Technische Universität Dresden, Bergstr. 66b, 01069 Dresden, Germany.
Gotthard
G
Seifert
†Physikalische Chemie, Technische Universität Dresden, Bergstr. 66b, 01069 Dresden, Germany.|§Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, P.O. Box 51 01 19, 01314 Dresden, Germany.
Tommy
T
Lorenz
†Physikalische Chemie, Technische Universität Dresden, Bergstr. 66b, 01069 Dresden, Germany.
Jan-Ole
JO
Joswig
†Physikalische Chemie, Technische Universität Dresden, Bergstr. 66b, 01069 Dresden, Germany.|∥Institute of Solid State Chemistry, UB RAS, Pervomayskaya 91, 620990 Ekaterinburg, Russia.
Andrey
A
Enyashin
electronic structure; monolayer molybdenum disulfide; nanoflakes; optical properties; photoluminescence; quantum confinement