Structural, electronic and adsorptive characteristics of phosphorated holey graphene (PHG): First principles calculations

• Published in: Diamond and related materials Vol. 82; pp. 102 - 108
• Main Authors: Shi, Li-Bin, Zhang, Yan-Yan, Xiu, Xiao-Ming, Dong, Hai-Kuan
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.02.2018; Elsevier BV
• Subjects: Adsorption; Adsorptivity; Atomic adsorption; Band gap; Band structure; Band structure of solids; Charge transfer; Chemical synthesis; Electronic behavior; Electronic devices; Energy gap; First principles; Graphene; Mathematical analysis; Phosphorated holey graphene; Stacking; Structural characteristics; Two dimensional materials; Phosphorated holey graphene; Atomic adsorption; Structural characteristics; Electronic behavior
• ISSN: 0925-9635; 1879-0062
• DOI: 10.1016/j.diamond.2018.01.004

Two-dimensional (2D) materials have attracted attention since the discovery of graphene in 2004. However, the zero band gap limits its application in the field of electronic devices. Opening graphene's band gap has become one of the most important subjects. Nitrogenated holey graphene (NHG) has been successfully synthesized in 2015. It has attracted much attention because of semiconducting properties. However, there is still a lack of detailed study on phosphorated holey graphene (PHG). In this paper, the structural, electronic and adsorptive characteristics of PHG are investigated by first principles calculations. First, we investigate the structural characteristics of PHG, and compare it with the previous discoveries of NHG and graphene. The stacking behavior of PHG is studied, and the most stable stacking order is obtained. Then, we study the band structure characteristics of PHG. Impact of the biaxial strain and vacancy defects on the band structure is discussed. Finally, we investigate atomic adsorption on PHG. Atomic adsorption energy, equilibrium distance, and charge transfer are analyzed. The effect of atomic adsorption on band structure is discussed. Our investigation can provide useful information for insight into the novel 2D materials of PHG. [Display omitted] •We study the stacking characteristics of PHG, and find the most stable structure.•We investigate the band structures for different layers of PHG. Impact of the biaxial strain and defects on the band structures is investigated.•We investigate atomic adsorption on PHG. The impact of atomic adsorption on band structure is discussed.