探索1T-PdO2的结构稳定性和1T-PdO2/石墨烯异质连接的界面特性
Muhammad Yar Khan1,2, Arzoo Hassan3, Abdus Samad4
1Foundation department Qilu Institute of Technology, Jinan 250200, Shandong, P. R. China.
ACS omega
|July 8, 2024
概括
单层二氧化 (PdO2) 和其石墨烯异质连接是稳定的. 这种PdO2/石墨烯结构表现出增强的光学吸收,并形成欧米接触,表明电子应用的潜力.
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
- 计算材料科学科学 计算材料科学
背景情况:
- 最近的研究强调了PdSe2的空气稳定性和PdO2单层的元稳定性.
- 了解二维材料的稳定性和性能对于新型电子和光电子设备至关重要.
研究的目的:
- 为了研究单层PdO2.2.的热,动态和机械稳定性.
- 探索单层PdO2及其与石墨烯的垂直异构连接的结构和电子特性.
- 分析PdO2/石墨烯异质连接的接口特性和光学吸收.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 使用Phonon频谱分析来确认动态稳定性.
- 使用GGA和HSE06函数进行了带间隔计算.
主要成果:
- 单层PdO2和PdO2/石墨烯异质连接在能量和动态上是稳定的 (没有负声频率).
- 1T-PdO2是一种间接带隙半导体,计算带隙为0.5 eV (GGA) 和1.54 eV (HSE06).
- PdO2 / 石墨烯异质连接表现出一个n型Schottky屏障高度,形成欧米接触,在可见光下显示增强的光学吸收.
结论:
- 单层PdO2及其与石墨烯的范德瓦尔斯异构结构是稳定的二维材料.
- 在PdO2 / 石墨烯异质连接展示了由于欧米表现的高效电接触的潜力.
- 在异质连接处增强的光学吸收表明在光电子学中的应用.
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