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Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene

机译:几层磷烯的层依赖带对准和功函数

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Using first-principles calculations, we study the electronic properties of few-layer phosphorene focusing on layer-dependent behavior of band gap, work function band alignment and carrier effective mass. It is found that few-layer phosphorene shows a robust direct band gap character, and its band gap decreases with the number of layers following a power law. The work function decreases rapidly from monolayer (5.16?eV) to trilayer (4.56?eV), and then slowly upon further increasing the layer number. Compared to monolayer phosphorene, there is a drastic decrease of hole effective mass along the ridge (zigzag) direction for bilayer phosphorene, indicating a strong interlayer coupling and screening effect. Our study suggests that 1). Few-layer phosphorene with a layer-dependent band gap and a robust direct band gap character is promising for efficient solar energy harvest. 2). Few-layer phosphorene outperforms monolayer counterpart in terms of a lighter carrier effective mass, a higher carrier density and a weaker scattering due to enhanced screening. 3). The layer-dependent band edges and work functions of few-layer phosphorene allow for modification of Schottky barrier with enhanced carrier injection efficiency. It is expected that few-layer phosphorene will present abundant opportunities for a plethora of new electronic applications.
机译:使用第一原理计算,我们研究了几层亚磷烯的电子性质,聚焦的带隙的层依赖行为,工作功能带对准和载流子有效质量。发现少数磷烯显示出稳健的直接带隙特征,其带隙随着电力法之后的层数减小。工作功能从单层(5.16?EV)到三层(4.56?EV)快速减少,然后在进一步增加层数时慢慢地减少。与单层磷烯相比,沿着双层磷烯的脊(Z字形)方向存在孔有效质量的爆震减小,表明强大的层间耦合和筛选效果。我们的研究表明1)。具有层依赖带隙的几层磷烯和稳健的直接带隙特征是有效的太阳能收获。 2)。在较轻的载体有效质量方面,少数层磷烯优于单层对应物,由于增强的筛选,较高的载流子密度和较弱的散射。 3)。几层磷烯的层依赖带边缘和功函数允许改变肖特基屏障,具有增强的载体喷射效率。预计几层磷烯将为丰富的新电子应用提供丰富的机会。

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