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<p>Two-dimensional II–VI semiconductors have recently emerged as promising candidates for the generation of optoelectronic and nanoelectronics devices. Their adjustable band gaps and intrinsic stability make them attractive for such applications. This study provides a comprehensive first-principles analysis of the structural, electronic, and vibrational characteristics of the pristine ZnTe monolayer. We employ density functional theory (DFT) utilizing the Perdew–Burke–Ernzerhof (PBE/PBEsol) generalized gradient approximation. Our research shows that the optimized 2D ZnTe structure has a hexagonal lattice with an in-plane lattice constant of approximately 4.31&#xa0;Å. It also features a vacuum separation of 21.3&#xa0;Å, which is sufficient to prevent interlayer interactions. The calculated band structure shows a direct semiconducting band gap of 1.66&#xa0;eV at the Γ- point. This indicates that the ZnTe monolayer is a promising candidate for optoelectronic applications. A detailed investigation of its optical properties, including dielectric response and absorption characteristics, reveals its strong potential for application in advanced optoelectronic devices. Analysis of the partial density of states shows that the Te-5p orbitals contribute significantly to the valence band maximum. The conduction band minimum arises from hybridized Zn-4&#xa0;s and 4p states, indicating that the bonds are both ionic and covalent. The phonon dispersion shows that the ZnTe monolayer is dynamically stable, as there are no significant imaginary frequencies observed, except for a small numerical deviation near the <InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(\Gamma\)</EquationSource> </InlineEquation> -point, which is commonly observed in two-dimensional materials. The phonon modes extend up to approximately 195&#xa0;cm<sup>−1</sup>, which reflects moderate lattice stiffness and favorable vibrational properties. Overall, the pristine 2D ZnTe monolayer is identified as a dynamically and electronically stable, direct-band-gap semiconductor. However, this study provides a theoretical foundation for future investigations of ZnTe-based two-dimensional materials.</p>

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Electronic and dynamical properties of a pristine ZnTe monolayer: A first-principles study

  • 期刊论文

  • 发表日期：

    2026年6月15日

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  • Aesha Pandya,
  • Sanjay Gupta

摘要

Two-dimensional II–VI semiconductors have recently emerged as promising candidates for the generation of optoelectronic and nanoelectronics devices. Their adjustable band gaps and intrinsic stability make them attractive for such applications. This study provides a comprehensive first-principles analysis of the structural, electronic, and vibrational characteristics of the pristine ZnTe monolayer. We employ density functional theory (DFT) utilizing the Perdew–Burke–Ernzerhof (PBE/PBEsol) generalized gradient approximation. Our research shows that the optimized 2D ZnTe structure has a hexagonal lattice with an in-plane lattice constant of approximately 4.31 Å. It also features a vacuum separation of 21.3 Å, which is sufficient to prevent interlayer interactions. The calculated band structure shows a direct semiconducting band gap of 1.66 eV at the Γ- point. This indicates that the ZnTe monolayer is a promising candidate for optoelectronic applications. A detailed investigation of its optical properties, including dielectric response and absorption characteristics, reveals its strong potential for application in advanced optoelectronic devices. Analysis of the partial density of states shows that the Te-5p orbitals contribute significantly to the valence band maximum. The conduction band minimum arises from hybridized Zn-4 s and 4p states, indicating that the bonds are both ionic and covalent. The phonon dispersion shows that the ZnTe monolayer is dynamically stable, as there are no significant imaginary frequencies observed, except for a small numerical deviation near the \(\Gamma\) -point, which is commonly observed in two-dimensional materials. The phonon modes extend up to approximately 195 cm−1, which reflects moderate lattice stiffness and favorable vibrational properties. Overall, the pristine 2D ZnTe monolayer is identified as a dynamically and electronically stable, direct-band-gap semiconductor. However, this study provides a theoretical foundation for future investigations of ZnTe-based two-dimensional materials.