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Exploring planar and nonplanar siligraphene: a first-principles study.

Xudong Tang¹, Wenchao Liu¹, Chaobo Luo¹

¹Hunan Key Laboratory of Micro-Nano Energy Materials and Devices, School of Physics and Optoelectronics, Xiangtan University Xiangtan City Hunan Province 411105 P. R. China xiangyang_peng@xtu.edu.cn.

|May 6, 2022

Summary

This summary is machine-generated.

Siligraphenes, novel 2D materials, can be planar or nonplanar. Nonplanar siligraphene (g-SiC7) is energetically favorable and stable, preserving key electronic properties for valleytronics applications.

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Area of Science:

Materials Science
Condensed Matter Physics
Computational Chemistry

Background:

Siligraphenes (g-SiC and g-SiC) are emerging 2D materials combining graphene and silicene properties.
Existing research often assumes specific planar or nonplanar structures for these materials.

Purpose of the Study:

To investigate the structural planarity and nonplanarity of siligraphenes (g-SiC and g-SiC) using first-principles calculations.
To clarify the energetic stability and electronic properties of different siligraphene configurations, particularly g-SiC7.

Main Methods:

First-principles calculations were employed to explore various siligraphene structures (n=3, 5, 7).
Total energy calculations and phonon spectrum analysis were performed to assess stability.
Band structure and Berry curvature were computed to understand electronic properties.

Main Results:

Silicene-like g-Si5C and g-Si7C are energetically close to planar forms, with a new, stable, high-buckled g-Si7C identified.
Contrary to assumptions, g-SiC7 is found to be nonplanar and energetically favorable, exhibiting dynamic stability.
Nonplanar g-SiC7 preserves Dirac cones and energy gaps, shows valley-contrasting Berry curvatures, and has thermal properties similar to graphene.

Conclusions:

The planarity and nonplanarity of siligraphenes significantly impact their properties and stability.
Nonplanar g-SiC7 is a promising candidate for valleytronics due to its electronic characteristics.
Accurate structural determination is crucial for understanding and utilizing siligraphene properties.