论文标题
探索合成2D材料及其异质结构的结构稳定性，电子和热属性
Exploring the Structural Stability, Electronic and Thermal Attributes of synthetic 2D Materials and their Heterostructures
论文作者
论文摘要
根据第一原理的计算，我们研究了单层XSI2N4（X = Ti，Mo，W）及其横向（LH）和垂直异质结构（VH）的结构稳定性，电子结构和热性能。我们发现，由于高粘性和结合能，这些异质结构在能量和动态上是稳定的，并且声子光谱中没有负频率。 XSI2N4（X = Ti，Mo，W）单层，TISI2N4/MOSI2N4-LH，MOSI2N4/WSI2N4-LH和MOSI2N4/WSI2N4/WSI2N4-VH具有半导体，具有从0.30到2.60到2.60 ev的间接频带差异。在室温下，发现单层及其异质结构的CV值在100至416 j/k.mol之间，这表明相对于过渡金属二进制基因源，保留热量的能力更好。我们的研究揭示了XSI2N4 2D单层及其异质结构的出色属性，并提出它们为纳米电子和热电应用中的潜在候选者。
Based on first-principles calculations, we have investigated the structural stability, electronic structures, and thermal properties of the monolayer XSi2N4 (X= Ti, Mo, W) and their lateral (LH) and vertical heterostructures (VH). We find that these heterostructures are energetically and dynamically stable due to high cohesive and binding energies, and no negative frequencies in the phonon spectra. The XSi2N4 (X= Ti, Mo, W) monolayers, the TiSi2N4/MoSi2N4-LH, MoSi2N4/WSi2N4-LH, and MoSi2N4/WSi2N4-VH possess a semiconducting nature with an indirect band gap ranging from 0.30 to 2.60 eV. At room temperature, the Cv values are found to be between 100 and 416 J/K.mol for the monolayers and their heterostructures, suggesting the better ability to retain heat with respect to transition metal dichalcogenides. Our study unveils the excellent attributes of XSi2N4 2D monolayers and their heterostructures, proposing them as potential candidates in nanoelectronics and thermoelectric applications.
