具有直带间隙和异型载体移动性的二维PC6
Tong Yu1, Ziyuan Zhao1, Yuanhui Sun2
1Centre for Advanced Optoelectronic Functional Materials Research and Key Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education , Northeast Normal University , Changchun 130024 , China.
Journal of the American Chemical Society
|January 5, 2019
概括
研究人员发现了一种新的二维材料,PC6,这是一种具有高导电性和广泛光吸收的半导体. 这种类似于石墨烯的材料对先进的电子和光伏设备具有前景.
科学领域:
- 材料科学
- 凝聚物质物理学
- 计算化学
背景情况:
- 石墨烯和是关键的二维材料,但石墨烯的零带间隙和的不稳定性限制了应用.
- 原子薄材料具有独特的电子和光学特性.
研究的目的:
- 识别除了石墨烯和之外具有可取性质的新型二维材料.
- 探索一种新的形石墨烯样PC6单层的潜力.
主要方法:
- 采用了第一原则不偏的结构搜索计算.
- 基于密度函数理论 (DFT) 的方法用于属性评估.
主要成果:
- 发现了一种新的曲石墨烯样PC6单层.
- PC6具有0.84 eV的直接带间隙,高异性导电性 (电子流动性为2.94 × 10 × 5 × 2 cm,孔流动性为1.64 × 10 × 5 cm).
- 在广泛的光谱 (3002000 nm) 中,PC6具有高的吸收系数 (105 cm-1) 并在5%的双轴应变下保持其直接带间隙.
结论:
- 预测PC6单层具有出色的电子和光学性能.
- PC6是下一代电子和光伏设备的有希望的候选者.
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