Stable single-layer structure of group-V elements

Article

关键词: ELECTRONIC-PROPERTIES;    PHOSPHORENE;    CARBON;    MONOLAYER;    ANTIMONY;    PHASES;    1ST-PRINCIPLES;    SEMICONDUCTOR;    ARSENENE;    ENERGY;   

DOI  :  10.1103/PhysRevB.94.245417

来源: SCIE

【 摘 要 】

In addition to stable single-layer buckled honeycomb and washboard structures of group-V elements (or pnictogens P, As, Sb, and Bi) we show that these elements can also form two-dimensional, single-layer structures consisting of buckled square and octagon rings. An extensive analysis comprising the calculation of mechanical properties, vibration frequencies, and finite-temperature ab initio molecular dynamics confirms that these structures are dynamically and thermally stable and suitable for applications at room temperature and above. All these structures are semiconductors with a fundamental band gap, which is wide for P but decreases with increasing row number. The effect of the spin-orbit coupling decreases the band gap and is found to be crucial for Sb and Bi. These results are obtained from first-principles calculations based on density functional theory.

【 授权许可】

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