论文标题
二维IV-V化合物的声子分散和电子结构
Phonon dispersions and electronic structures of two-dimensional IV-V compounds
论文作者
论文摘要
已经提出了一个新型的二维IV-V化合物家族，其动力学稳定性和电子特性已使用密度功能理论系统地研究。从我们以前的工作中延伸，已经提出了两个阶段的碳磷双层α-和β-c $ _ {2} $ p $ _ {2} $。他们俩在300K处动态稳定，热稳定。它们的内在HSE间隙分别为2.70 eV和2.67 eV。 Similar α- and β-C$_{2}$Y$_{2}$ (Y= As, Sb, and Bi) can be obtained if the phosphorus atoms in the α- and β-C$_{2}$P$_{2}$ replaced by other pnictogens, respectively.如果c原子中的C原子在α-和β-C $ _ {2} $ y $ _ {2} $（y = p，as，sb和bi）中进一步被其他iv元素x（x = si，ge，ge，sn和pb）分别取代，则更多的衍生物，更多的降级词也可以获得SB和BI）。发现他们中的大多数都是动态稳定的。提出的化合物范围从金属到绝缘体，具体取决于其宪法。所有绝缘化合物都可以通过双轴菌株诱导的绝缘体向金属进行过渡。他们中的一些人可以从间接频段隙到直接带隙进行过渡。这些新化合物可以作为光伏设备，热电材料场以及层状超导体成为候选物。
One novel family of two-dimensional IV-V compounds have been proposed, whose dynamical stabilities and electronic properties have been systematically investigated using the density functional theory. Extending from our previous work, two phases of carbon phosphorus bilayers α- and β-C$_{2}$P$_{2}$ have been proposed. Both of them are dynamically stable and thermally stable at 300K. They possess intrinsic HSE gaps of 2.70 eV and 2.67 eV, respectively. Similar α- and β-C$_{2}$Y$_{2}$ (Y= As, Sb, and Bi) can be obtained if the phosphorus atoms in the α- and β-C$_{2}$P$_{2}$ replaced by other pnictogens, respectively. If the C atoms in the α- and β-C$_{2}$Y$_{2}$ (Y= P, As, Sb, and Bi) are further replaced by other IV elements X (X=Si, Ge, Sn, and Pb), respectively, more derivatives of α- and β-X$_{2}$Y$_{2}$ (Y=N, P, As, Sb, and Bi) also can be obtained. It was found that the majority of them are dynamically stable. The proposed compounds range from metal to insulators depending on their constitutions. All insulated compounds can undergo a transition from insulator to metal induced by biaxial strain. Some of them can undergo a transition from indirect band gap to direct band gap. These new compounds can become candidates as photovoltaic device, thermoelectric material field as well as lamellated superconductors.
