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We perform a systematic investigation of several crystal structures, based on monolayer MnBi2Te4, of the form MnBiBiiXi2Xii2 using first-principles calculations. Our analysis shows that the most energetically favorable bonding configuration of the constituent elements in monolayer MnBiBiiXi2Xii2 is determined by the bond length between the Mn atom and its nearest X-site atoms. Tuning the bonding configuration of the material alters the magnetic, electronic, and topological properties. We also calculate the magnetic exchange parameters and magnetic anisotropy energy of the predicted structures. The calculations show that the elements at the X sites mainly determine the magnetic properties. Finally, we propose a stable phase of monolayer MnBi2S2Te2 (i.e., γ-MnBi2S2Te2) that exhibits the quantum anomalous Hall effect (QAHE). This study demonstrates that the bonding configuration of MnBi2Te4-type materials provides avenues for tuning the magnetic, electronic, and topological properties of van der Waals (vdW) materials. 

Strain-induced topological phase transition in the ferromagnetic Janus monolayer MnSbBiS₂Te₂is displayed. 

In this work, we investigate magnetic monolayers of the form A i A ii B 4 X 8 based on the well-known intrinsic topological magnetic van der Waals (vdW) material MnBi 2 Te 4 (MBT) using first-principles calculations and machine learning techniques. We select an initial subset of structures to calculate the thermodynamic properties, electronic properties, such as the band gap, and magnetic properties, such as the magnetic moment and magnetic order using density functional theory (DFT). Data analytics approaches are used to gain insight into the microscopic origin of materials’ properties. The dependence of materials’ properties on chemical composition is also explored. For example, we find that the formation energy and magnetic moment depend largely on A and B sites whereas the band gap depends on all three sites. Finally, we employ machine learning tools to accelerate the search for novel vdW magnets in the MBT family with optimized properties. This study creates avenues for rapidly predicting novel materials with desirable properties that could enable applications in spintronics, optoelectronics, and quantum computing. 

Abstract We report a combined experimental and computational study of the optical properties of individual silicon telluride (Si 2 Te 3 ) nanoplates. The p-type semiconductor Si 2 Te 3 has a unique layered crystal structure with hexagonal closed-packed Te sublattices and Si–Si dimers occupying octahedral intercalation sites. The orientation of the silicon dimers leads to unique optical and electronic properties. Two-dimensional Si 2 Te 3 nanoplates with thicknesses of hundreds of nanometers and lateral sizes of tens of micrometers are synthesized by a chemical vapor deposition technique. At temperatures below 150 K, the Si 2 Te 3 nanoplates exhibit a direct band structure with a band gap energy of 2.394 eV at 7 K and an estimated free exciton binding energy of 150 meV. Polarized reflection measurements at different temperatures show anisotropy in the absorption coefficient due to an anisotropic orientation of the silicon dimers, which is in excellent agreement with theoretical calculations of the dielectric functions. Polarized Raman measurements of single Si 2 Te 3 nanoplates at different temperatures reveal various vibrational modes, which agree with density functional perturbation theory calculations. The unique structural and optical properties of nanostructured Si 2 Te 3 hold great potential applications in optoelectronics and chemical sensing. 

Layered IV−VI2 compounds often exist in a CdI2 structure. Using the evolution algorithm and first-principles calculations, we predict a novel layered structure of silicon ditelluride (SiTe2) that is more stable than the CdI2 phase. The structure has a triclinic unit cell in its bulk form. The atomic arrangement indicates the competition between the Si atoms’ tendency to form tetrahedral bonds and the Te atoms’ tendency to form hexagonal close-packing. The electronic and vibrational properties of the predicted phase are investigated. The effective mass of an electron is small among two-dimensional (2D) semiconductors, which is beneficial for applications such as field-effect transistors. The vibrational Raman and IR spectra are calculated to facilitate future experimental investigations.