Abstract
First-principles calculations are performed to investigate the structural stability of Na adsorption on 1H and 1T phases of monolayer MoS2. Our results demonstrate that it is likely to make the stability of distorted 1T phase of MoS2 over the 1H phase through adsorption of Na atoms. The type of distortion depends on the concentration of adsorbed Na atoms and changes from zigzag-like to diamond-like with the increasing of adsorbed Na atom concentrations. Our calculations show that the phase transition from 1H-MoS2 to 1T-MoS2 can be obtained by Na adsorption. We also calculate the electrochemical properties of Na adsorption on MoS2 monolayer. These results indicate that MoS2 is one of potential negative electrodes for Na-ion batteries.
Highlights
In recent years, the study of transition-metal dichalcogenides (TMDs) has been a topic of current interest due to their layered structure [1, 2]
Structural Properties To obtain a clear insight into the 1H to 1T phase transition, we first calculate electronic structures of both the trigonal prismatic phase (1H-MoS2) and octahedral prismatic phase (1T-MoS2) by using (1 × 1) unit cell
In order to investigate systematically Na adsorption on the surface of MoS2 monolayer, we introduce Na atoms on both sides of MoS2 monolayer forming the compound 1H-NaxMoS2 and 1T-NaxMoS2 to induce phase transition, which is a solvent-based exfoliation of MoS2 monolayer and a typical procedure for both the charge/discharge processes in battery
Summary
The study of transition-metal dichalcogenides (TMDs) has been a topic of current interest due to their layered structure [1, 2]. Molybdenum disulfide (MoS2) has attracted considerable attention because of its important role in ultrasensitive photodetectors, flexible electronic device, lithium ion battery, field effect transistors, and sodium-ion batteries [4,5,6,7]. These applications show high figure of merit in microelectronics, thermoelectrics, and optoelectronics. Na-ion batteries are excellent alternatives to Li-ion batteries because of their lower cost and the greater availability He et al Nanoscale Research Letters (2016) 11:330 to our knowledge, there are few theoretical calculations on Na adsorption on monolayer MoS2
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