Two-Dimensional Fluorinated Boron Sheets: Mechanical, Electronic, and Thermal Properties

ACS Omega
Rengin PeközE Durgun

Abstract

The synthesis of atomically thin boron sheets on a silver substrate opened a new area in the field of two-dimensional systems. Similar to hydrogenated and halogenated graphene, the uniform coating of borophene with fluorine atoms can lead to new derivatives of borophene with novel properties. In this respect, we explore the possible structures of fluorinated borophene for varying levels of coverage (B n F) by using first-principles methods. Following the structural optimizations, phonon spectrum analysis and ab initio molecular dynamics simulations are performed to reveal the stability of the obtained structures. Our results indicate that while fully fluorinated borophene (BF) cannot be obtained, stable configurations with lower coverage levels (B4F and B2F) can be attained. Unveiling the stable structures, we explore the mechanical, electronic, and thermal properties of (B n F). Fluorination significantly alters the mechanical properties of the system, and remarkable results, including direction-dependent variation of Young's modulus and a switch from a negative to positive Poisson's ratio, are obtained. However, the metallic character is preserved for low coverage levels, and metal to semiconductor transition is obtained ...Continue Reading

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Citations

Aug 4, 2018·Physical Chemistry Chemical Physics : PCCP·A MogulkocE Durgun
May 3, 2019·Advanced Materials·Pranay RanjanAjayan Vinu
Jul 2, 2020·Research : a Science Partner Journal·Zhongjian XieHan Zhang
Sep 13, 2020·Scientific Reports·Mohammad Ali MohebpourMeysam Bagheri Tagani
Apr 20, 2021·Chemical Communications : Chem Comm·Yaquan TaoShaozhou Li
Jun 24, 2021·Physical Chemistry Chemical Physics : PCCP·Liangbing GeYalin Lu
Sep 10, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Yin-Yin QianHai-Tao Yu
Feb 3, 2022·Journal of Materials Chemistry. B, Materials for Biology and Medicine·Shalu YadavAvanish K Srivastava

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Software Mentioned

VASP
Vienna ab initio simulation package ( VASP )

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