论文标题
铁电二维氧化物，带有宽带
Ferroelectric 2D Antimony Oxides with Wide Bandgaps
论文作者
论文摘要
第一个二维二氧化物的二维多晶型物，即$γ$ -sb $ _2 $ _2 $ o $ _4 $和$δ$ -SB $ _2 $ _4 $，是使用Evolutionary Algorithm结合的，结合了第一principles密度功能（DFT）计算。在$γ$ -SB $ _2 $ o $ _4 $中发现平面外铁电性，而平面铁电电性则以$δ$ -SB $ _2 $ o $ _4 $找到。 $γ$ -SB $ _2 $ o $ _4 $和$Δ$ -SB $ _2 $ _2 $ o $ _4 $ _4 $阶段的预测偶极矩分别为36.63和14.96eå，这意味着它们可以很好地候选制造铁电式decectices。计算表明，与其他V元素掺杂或应用应变可以降低开关能屏障，从而促进开关。 GW计算的结果表明，分别在单层中分别为$γ$ -SB $ _4 $和$δ$ _4 $和$δ$ _4 $和$δ$ _4 $ _4 $和$δ$ _4 $ _4 $ _4 $ _4 $ _4 $ _4 $的间接带差距为5.51和3.39 eV。计算拉曼光谱以促进对预测结构的实验研究。平面内和面外2D铁电性以及较大的带隙的存在使该材料系统在潜在应用中特别有趣。
The first two-dimensional (2D) polymorphs of antimony dioxide, namely, $γ$-Sb$_2$O$_4$ and $δ$-Sb$_2$O$_4$, are predicted using the evolutionary algorithm combined with first-principles density functional theory (DFT) calculations. Out-of-plane ferroelectricity is found in $γ$-Sb$_2$O$_4$, while in-plane ferroelectricity is found in $δ$-Sb$_2$O$_4$. The predicted dipole moments of $γ$-Sb$_2$O$_4$ and $δ$-Sb$_2$O$_4$ phases are 36.63 and 14.96 eÅ, respectively, implying that they can be good candidates for making ferroelectric devices. The calculations show that doping with other group V elements or applying strain can lower the switching energy barriers and thus facilitate switching. Results from GW calculations show indirect band gaps of 5.51 and 3.39 eV for $γ$-Sb$_2$O$_4$ and $δ$-Sb$_2$O$_4$ in their monolayers, respectively. Raman spectra are calculated to facilitate the experimental investigation of the predicted structures. The existence of both in-plane and out-of-plane 2D ferroelectricity and the large band gaps make this material system particularly interesting for potential applications.
