基于GaP和GaAs的新型八基烯样结构
José A S Laranjeira1, Nicolas F Martins1, Sérgio A Azevedo1,2
1Modeling and Molecular Simulation Group, São Paulo State University (Unesp), Bauru, SP, 17033-360, Brazil.
Journal of molecular modeling
|June 6, 2023
概括
这项研究引入了新的二维材料,八甲化物 (octa-GaAs) 和八化物 (octa-GaP),在半导体应用中表现出有前途的电子和振动特性. 这些稳定的曲纳米片为未来的实验合成和研究铺平了道路.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 纳米技术纳米技术
背景情况:
- 石墨烯的发现激发了对新型二维 (2D) 材料的兴趣.
- 八石墨烯是一种具有4个和8个环的碳基,作为探索无机类型的模型.
- 化 (GaAs) 和化 (GaP) 在半导体物理学中至关重要.
研究的目的:
- 以计算方式提出和描述两个新的无机曲纳米薄膜:八甲 (octa-GaAs) 和八 (octa-GaP).
- 研究这些新型八烯基基材料的结构,电子和振动特性.
- 提供基本数据,以指导在合成这些预测的二维材料的实验努力.
主要方法:
- 密度函数理论 (DFT) 使用B3LYP混合函数,在CRYSTAL17代码中实现.
- 对于Ga,As和P的原子中心,Triple-zeta valence with polarization (TZVP) 基本集是三倍泽塔价值与极化 (TZVP) 的基本集.
- 通过合扰动的哈特里-福克/科恩沙姆 (CPHF/KS) 方法和使用分子和晶体中的原子量子理论 (QTAIMC) 的键合分析进行振动分析.
主要成果:
- 八-GaP和八-GaAs分别具有3.05 eV和2.56 eV的间接带间隙,具有特定的价值带最大和导电带最小位置.
- 在QTAIMC分析中,两种结构中都发现了初始的共价键.
- 振动分析显示了明显的拉曼活性模式 (6Ag + 6Bg对于octa-GaP,12A' + 12B"对于octa-GaAs),与Octa-GaAs的对称性减少激活模式不活跃在Octa-GaP. 声波带结构证实了稳定性,没有显示负频模式.
结论:
- 八度GaAs和八度GaP是稳定的,具有独特电子和振动特性的新二维材料.
- 预测的特性,包括带间隙和粘合特性,使它们成为半导体应用的潜在候选者.
- 这项理论研究为未来的实验合成和对这些有希望的无机八石墨烯类似物进行表征提供了基础.
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