自旋电子学
化学计量学
材料科学
磷化物
基态
凝聚态物理
价(化学)
兴奋剂
电子结构
结晶学
物理
金属
原子物理学
物理化学
化学
铁磁性
量子力学
冶金
作者
Bing Huang,Houlong Zhuang,Mina Yoon,Bobby G. Sumpter,Su‐Huai Wei
标识
DOI:10.1103/physrevb.91.121401
摘要
The discovery of stable two-dimensional, earth-abundant, semiconducting materials is of great interest and may impact future electronic technologies. By combining global structural prediction and first-principles calculations, we have theoretically discovered several semiconducting silicon phosphide $({\mathrm{Si}}_{x}{\mathrm{P}}_{y})$ monolayers, which could be formed stably at the stoichiometries of $y/x\ensuremath{\ge}1$. Interestingly, some of these compounds, i.e., $P\text{\ensuremath{-}}6m2\phantom{\rule{0.16em}{0ex}}{\mathrm{Si}}_{1}{\mathrm{P}}_{1}$ and $Pm\phantom{\rule{0.16em}{0ex}}{\mathrm{Si}}_{1}{\mathrm{P}}_{2}$, have comparable or even lower formation enthalpies than their known allotropes. The band gaps $({E}_{g})$ of ${\mathrm{Si}}_{x}{\mathrm{P}}_{y}$ compounds can be dramatically tuned in an extremely wide range ($0<{E}_{g}<3$ eV) by simply changing the number of layers. Moreover, we find that carrier doping can drive the ground state of $C2/m\phantom{\rule{0.16em}{0ex}}{\mathrm{Si}}_{1}{\mathrm{P}}_{3}$ from a nonmagnetic state into a robust half-metallic spin-polarized state, originating from its unique valence band structure, which can extend the use of Si-related compounds for spintronics.
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