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中国物理学会期刊

碳、氧、硫掺杂二维黑磷的第一性原理计算

CSTR: 32037.14.aps.63.207301

First-principles calculations of phosphorene doped with carbon, oxygen and sulfur

CSTR: 32037.14.aps.63.207301
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  • 基于密度泛函理论的第一性原理平面波赝势方法,研究了二维黑磷中的碳原子(CP)、 氧原子(CP)、硫原子(SP)掺杂的几何结构、磁学性质和电子结构. 发现掺杂体系结构稳定,CP和OP体系形变较大,而SP 体系形变较小;二维黑磷本身无磁矩,掺杂后都具有1 μB的总磁矩. 由于掺杂体系具有稳定的铁磁性,使其在自旋电子器件方面可发挥重要的作用.

     

    Using first-principles calculations based on density functional theory and plane pseudo-potential method, we investigate the geometric structures, magnetic properties and electronic structures of phosphorene with phosphorus substituted by carbon (CP), oxygen (OP) and sulfur (SP). The results show that the phosphorene with SP presents a less geometric distortion than with OP and CN. Although the pure phosphorene is non-magnetic, all the doped systems are magnetic, each with a magnetization value of 1 μB per cell. The doped systems with stable ferromagnetism play an important role in developing spin electric devices.

     

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