带隙
超导电性
结晶学
材料科学
凝聚态物理
密度泛函理论
金属
声子
热电效应
直接和间接带隙
电子结构
化学
物理
计算化学
热力学
光电子学
冶金
作者
Wensheng Lin,Shi-Dong Liang,Jiesen Li,Dao-Xin Yao
出处
期刊:Carbon
[Elsevier]
日期:2021-02-01
卷期号:172: 345-352
被引量:6
标识
DOI:10.1016/j.carbon.2020.10.043
摘要
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-C2P2 have been proposed. Both of them are dynamically stable and thermally stable at 300 K. They possess intrinsic HSE gaps of 2.70 eV and 2.67 eV, respectively. Similar α- and β-C2Y2 (Y= As, Sb, and Bi) can be obtained if the phosphorus atoms in the α- and β-C2P2 replaced by other pnictogens, respectively. If the C atoms in the α- and β-C2Y2 (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-X2Y2 (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.
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