范德瓦尔斯力
材料科学
石墨烯
热电效应
声子
化学稳定性
焓
密度泛函理论
群(周期表)
氮族元素
硫族元素
标准生成焓
过渡金属
化学物理
纳米技术
结晶学
热力学
计算化学
凝聚态物理
化学
物理化学
分子
物理
有机化学
催化作用
生物化学
超导电性
作者
Sri Ranga Jai Likith,Cristian V. Ciobanu
出处
期刊:Journal of vacuum science & technology
[American Institute of Physics]
日期:2022-08-03
卷期号:40 (5)
被引量:3
摘要
As the quest for versatile and multifunctional 2D materials has expanded beyond graphene, hexagonal boron nitride, and transition metal dichalcogenides, van der Waals (vdW) layered monochalcogenides have gathered significant attention due to their attractive (opto)electronic, thermoelectric, and topological properties. These quasi-2D (q2D) materials are also valuable precursors for high-quality 2D materials, thus enlarging the range of materials’ properties and associated functionalities for novel applications. Using density functional theory calculations, we report on the stability of vdW-layered phases of group-IV AX monochalcogenides (where A and X belong, respectively to the sets {C, Si, Ge, Sn, Pb} and {S, Se, Te}) in six potential structural types, some of which not heretofore synthesized. We report phonon spectrum calculations and evaluate their thermodynamic stability using the formation enthalpy. Based on these results on dynamic stability and formation enthalpy of a total of 90 q2D monochalcogenide structures, we suggest that some of the new materials reported here would be synthesizable in current laboratory conditions. Our results, thus, provide guidance for future experimental synthesis and characterization studies and would enable subsequent implementation of novel AX q2D monochalcogenides in various nanoelectronic devices.
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