Article

Thermophysical Properties of Materials
2021. V. 59. № 1. P. 66–72
Galashev A.E., Ivanichkina K.A., Vorob`ev A.S.
Study of the thermal stability of a monolayer $\rm SnS_2$ film on a graphite substrate
Annotation
The thermodynamic stability of the two-dimensional system “tin disulfide on a graphite substrate” in the temperature range from $200$ to $550$ K has been studied via molecular dynamics. Although the thermal and mechanical criteria of stability predict the absence of the destruction of this nanocomposite due to the phase transition, the film exfoliates from the substrate at temperatures of $T \ge 450$ K. This structural transformation is accompanied by a small change in the tendency of the temperature dependence of the isobaric specific heat. The density of states and the band structure of this system are calculated with the ab initio molecular dynamics method. The band structure of the tin disulfide monolayer is significantly transformed after the deposition of the film on a graphite substrate: the band gap of the $\rm SnS_2$ film–graphite substrate system significantly narrows, and the nanocomposite undergoes a transition to the conducting state at $T \ge 450$ K. The considered nanocomposite can be applied as an anode material or in electronic devices if its operating temperature does not exceed $400$ K.
Article reference:
Galashev A.E., Ivanichkina K.A., Vorob`ev A.S. Study of the thermal stability of a monolayer $\rm SnS_2$ film on a graphite substrate, High Temp., 2021. V. 59. № 1. P. 66