B N counterpart of biphenylene network: A theoretical investigation

In this work, a new BN counterpart of biphenylene network (bi-BN) with 4-, 6-, and 8-membered rings is predicted with the aid of the Density Functional Theory (DFT) calculations. Its structural stability is carefully verified from different aspects. This two-dimensional (2D) material has a very low cohesive energy indicating the high synthetic possibility, compared to the other theoretical proposed 2D boron nitride (BN) layer systems. Its mechanic and electronic properties are also investigated. The monolayer bi-BN possesses a relatively low direct band gap among the 2D BN systems. The stacking form of the layered 3D bi-BN system is also discussed. The stacking form can significantly affect its electronic configuration. Its physical properties can be manipulated by applying external stress, and therefore, its application potentials can be further developed.