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Exploring the potential of 1T-Phase AsX2 (X=S and Se) monolayers for nanodevice applications: A DFT study
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DOI：10.1142/S0217984926500557.png)
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Abstract
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Following the discovery and characterization of dichalcogenide monolayers, which have garnered significant interest in recent years, it is natural to explore new monolayer possibilities for nanodevice applications. The present investigation is aimed at analyzing the structural, vibrational, electronic, and optical properties of 1T-phase arsenic dichalcogenide (AsX2; X=S, and Se) monolayers with the help of the density functional theory (DFT). The Optimized structure lattice constant for AsS2 and AsSe2 is 3.48 & Aring;and 3.65 & Aring;, respectively. The stability of these materials was confirmed through phonon dispersion analysis and calculations of formation energy. The non-existence of negative value frequencies in the phonon dispersion curve, and with the formation energy of -3.93 eV and -3.56 eV for AsS2 and AsSe2, respectively, indicates the dynamical stability of materials. We employed the hybrid exchange-correlation functional HSE06 for calculating the bandgap energy, which reveals the metallic behaviour of both materials. Mechanical stability criteria are satisfied by the values of elastic constant with Young's modulus values of 61.19N/m and 35N/m, and Poisson's ratios of 0.3197 and 0.5751 for AsS2 and AsSe2, respectively. Optical properties reveal that the static refractive index values are 2.17 at 3.02eV for AsS2 and 2.52 at 0.28eV for AsSe2. The primary absorption peaks appear at 6.04eV with 18.06 & times;104 cm-1 for AsS2 and at 5.46eV with 16.31 & times;104 cm-1 for AsSe2. Both monolayers exhibit strong absorption in the ultra-violet (UV) region, these results indicate that the hexagonal 1T-phase AsS2 and AsSe2 structures could potentially be synthesized, opening up new possibilities for technological applications.
Keywords:
Arsenic dichalcogenide monolayer
structural investigation
optoelectronics
DFT
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