Abstract

The electronic and mechanical properties of a penta-graphene monolayer (PGM) in attendance and nonattendance of oxygen impurities were investigated using the SIESTA computational code, based on density functional theory calculations. The results of the first-principles (ab-initio) calculations show that PGM in the nonattendance of oxygen atoms is a semiconductor with indirect band gap. By adding the oxygen, the bandgap size of PGM changes. Analyzing the results indicates that oxygen absorption increases the stability of the structure. The results display that, the addition of oxygen atoms affects the electrical and mechanical properties of penta-graphene, such as converting the band structure from semiconductor to insulating, reducing Young’s modulus, and changing the Poisson’s coefficient sign. Penta-graphene has received a lot of attention from researchers as a mechanical metamaterial or auxetic material due to its negative Poisson coefficient.

摘要

基于密度泛函理论计算，使用 SIESTA 计算代码研究了存在和不存在氧杂质的五石墨烯单层 (PGM) 的电子和机械性能。第一性原理（ab-initio）计算结果表明，不存在氧原子的PGM是一种具有间接带隙的半导体。通过添加氧气，PGM 的带隙尺寸发生变化。分析结果表明吸氧增加了结构的稳定性。结果表明，氧原子的加入影响了五层石墨烯的电学和机械性能，例如将能带结构从半导体转变为绝缘，降低杨氏模量，改变泊松系数符号。