Origin of Structural Transformation in Mono- and Bi-Layered Molybdenum Disulfide
نویسندگان
چکیده
Mono- and multi-layered molybdenum disulfide (MoS2) is considered to be one of the next generation anode materials for rechargeable ion batteries. Structural transformation from trigonal prismatic (2H) to octahedral (1T) upon lithium or sodium intercalation has been in-situ observed experimentally using transmission electron microscope during studies of their electrochemical dynamics processes. In this work, we explored the fundamental mechanisms of this structural transformation in both mono- and bi-layered MoS2 using density functional theory. For the intercalated MoS2, the Li and Na donate their electrons to the MoS2. Based on the theoretical analysis, we confirmed that, for the first time, electron transfer is dominant in initiating this structural transformation, and the results provide an in-depth understanding of the transformation mechanism induced by the electron doping. The critical values of electron concentrations for this structural transformation are decreased with increasing the layer thickness.
منابع مشابه
Recent Advancement on the Optical Properties of Two-Dimensional Molybdenum Disulfide (MoS2) Thin Films
The emergence of two-dimensional (2D) materials has led to tremendous interest in the study of graphene and a series of monoand few-layered transition metal dichalcogenides (TMDCs). Among these TMDCs, the study of molybdenum disulfide (MoS2) has gained increasing attention due to its promising optical, electronic, and optoelectronic properties. Of particular interest is the indirect to direct b...
متن کاملMono-Mono-Mono and Bi-Bi-Bi three-layer graphene systems’ optical conductivity
Investigating the longitudinal optical conductivity of graphene systems, which is the mostimportant property for opto-electronic devices, for three-layer graphene systems theoretically and numerically is the main purpose of this study. Each layer can be mono- or bi-layer graphene. Separation between layers has been denoted by d, selected to be about ten nanometers. The carrier densities i...
متن کاملInvestigating the Longitudinal Optical Conductivity in Three-Layer Graphene Systems with Composes Mono-Bi-Bi and Bi-Mono-Bi and Bi-Bi-Mono
The longitudinal optical conductivity is the most important property for graphene-baseddevices. So investigating this property for spatially separated few-layer graphene systems analytically and numerically is the main purpose of our study. Each layer can be mono- or bi-layer graphene. The density-density correlation function has been screened by the dielectric function using the random p...
متن کاملThermal Oxidation Times Effect on Structural and Morphological Properties of Molybdenum Oxide Thin Films Grown on Quartz Substrates
Molybdenum oxide (α-MoO)thin films were prepared on quartz and silicon substrates by thermal oxidation of Mo thin films deposited using DC magnetron sputtering method. The influence of thermal oxidation times ranging from 60-240 min on the structural and morphological properties of the preparedfilms was investigated using X-ray diffraction, Atomic force microscopy and Fourier transform infrared...
متن کاملAir damping of atomically thin MoS2 nanomechanical resonators
We report on experimental measurement of air damping effects in high frequency nanomembrane resonators made of atomically thin molybdenum disulfide (MoS2) drumhead structures. Circular MoS2 nanomembranes with thickness of monolayer, few-layer, and multi-layer up to 70 nm ( 100 layers) exhibit intriguing pressure dependence of resonance characteristics. In completely covered drumheads, where the...
متن کامل