Lu Yihua, Zhu Xi, Wang Min
Shenzhen Institute of Artificial Intelligence and Robotics for Society (AIRS) 14-15F, Tower G2, Xinghe World, Rd Yabao, Longgang District Shenzhen Guangdong 518172 China
Chongqing Key Laboratory for Advanced Materials and Technologies of Clean Energies, School of Materials and Energy, Southwest University Chongqing 400715 China
RSC Adv. 2020 Jan 21;10(6):3424-3428. doi: 10.1039/c9ra09723f. eCollection 2020 Jan 16.
A new two-dimensional boron-carbon-nitrogen (BCN) structure is predicted and is theoretically investigated based on density functional theory. The BCN structure belongs to the space group 222, and is composed of twelve B, twelve C and twelve N atoms per orthorhombic cell (named oC-BCN). It consists of small hollow spheres with two hexagons per sphere. The dynamical, thermal and mechanical stabilities of oC-BCN are respectively evaluated by phonon spectroscopy, molecular dynamics calculations and elastic constant measurements. The simulated in-plane stiffness and Poisson ratio display anisotropic features. The band structure shows that oC-BCN is a direct semiconductor with a gap of 2.72 eV (GW). oC-BCN has an absorption range from the visible light spectrum to the ultraviolet. Therefore, due to its small direct band gap and optical absorption, oC-BCN may be a good candidate for electronic and optical applications.
一种新的二维硼 - 碳 - 氮（BCN）结构被预测出来，并基于密度泛函理论进行了理论研究。BCN结构属于空间群222，每个正交晶胞由十二个硼原子、十二个碳原子和十二个氮原子组成（命名为oC - BCN）。它由每个球体带有两个六边形的小空心球组成。通过声子谱、分子动力学计算和弹性常数测量分别评估了oC - BCN的动力学、热稳定性和机械稳定性。模拟的面内刚度和泊松比呈现各向异性特征。能带结构表明，oC - BCN是一种直接带隙半导体，带隙为2.72电子伏特（GW）。oC - BCN具有从可见光谱到紫外光谱的吸收范围。因此，由于其小的直接带隙和光吸收特性，oC - BCN可能是电子和光学应用的良好候选材料。
