ABSTRACT
Two-dimensional (2D) material research is rapidly evolving to broaden the spectrum of emergent 2D systems. Here, we review recent advances in the theory, synthesis, characterization, device, and quantum physics of 2D materials and their heterostructures. First, we shed insight into modeling of defects and intercalants, focusing on their formation pathways and strategic functionalities. We also review machine learning for synthesis and sensing applications of 2D materials. In addition, we highlight important development in the synthesis, processing, and characterization of various 2D materials (e.g., MXnenes, magnetic compounds, epitaxial layers, low-symmetry crystals, etc.) and discuss oxidation and strain gradient engineering in 2D materials. Next, we discuss the optical and phonon properties of 2D materials controlled by material inhomogeneity and give examples of multidimensional imaging and biosensing equipped with machine learning analysis based on 2D platforms. We then provide updates on mix-dimensional heterostructures using 2D building blocks for next-generation logic/memory devices and the quantum anomalous Hall devices of high-quality magnetic topological insulators, followed by advances in small twist-angle homojunctions and their exciting quantum transport. Finally, we provide the perspectives and future work on several topics mentioned in this review.
ABSTRACT
Structural, electronic, and magnetic properties of two-dimensional Cr2N MXene under strain were studied. The uniaxial and biaxial strain was considered from -5 to 5%. Phonon dispersion was calculated; imaginary frequency was not found for both kinds of strain. Phonon density of states displays an interesting relation between strain and optical phonon gaps (OPGs), that it implies tunable thermal conductivity. When we apply biaxial tensile strain, the OPG increases; however, this is not appreciable under uniaxial strain. The electronic properties of the dynamically stable systems were investigated by calculating the band structure and electron localization function (ELF) along the (110) plane. The band structure showed a metallic behavior under compressive strain; nevertheless, under tensile strain, the system has a little indirect band gap of 0.16 eV. By analyzing, the ELF interactions between Cr-N are determined to be a weaker covalent bonding Cr2N under tensile strain. On the other hand, if the Cr atoms reduce or increase their self-distance, the magnetization alignment changes, also the magnetic anisotropy energy displays out-of-plane spin alignment. These properties extend the potential applications of Cr2N in the spintronic area as long as they can be grown on substrates with high lattice mismatch, conserving their magnetic properties.
ABSTRACT
On the basis of the screened 29 hybrid halide compounds from our prior study [Y. Li and K. Yang, Energy Environ. Sci. 12, 2233-2243 (2019)], here, we reported a systematic computational study of the stability diagram, defect tolerance, and optical absorption coefficients for these candidate materials using high-throughput first-principles calculations. We took two exemplary compounds, MA2SnI4 and MA3Sb2I9, as examples to show the computational process, and they are discussed in detail. This work is expected to provide a detailed guide for further experimental synthesis and characterization, with the potential to develop novel lead-free optoelectronic devices.
