First Principles Study on the Structure and Interface Properties of GaSe/ZnS Heterostructure
In this paper,a new GaSe/ZnS van der Waals heterostructure(vdWH)is devised and subjected to systematic analysis through first principles calculations in terms of its geometric,electronic and transport properties.The stability of GaSe/ZnS vdWH is verified through binding energy,phonon spectrum,and ab initio molecular dynamics(AIMD)simulation.Additionally,detailed calculations of plane average electron density difference and average electrostatic potential in the features of GaSe/ZnS vdWH interface are provided.The results show that GaSe/ZnS vdWH comprises a heterostructure with a direct band gap of 2.19 eV and high carrier mobility.Among them,the electron mobility along the x direction reaches 1 394.63 cm2·V-1·s-1,while the electron mobility along the y direction reaches 1 913.18 cm2·V-1·s-1,demonstrating excellent performance and potential applications in electronic nano devices.
first principledensity functional theoryGaSe/ZnS van der Waals heterostructurephonon dispersion spectrumcarrier mobility
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