Effect of BN nanodots on the electronic properties of α- and β-graphyne sheets: a density functional theory study

محورهای موضوعی : Journal of Theoretical and Applied Physics

R. Majidi ¹ , H. Eftekhari ² , H. Bayat ³ , Kh. Rahmani ⁴ , A. M. Khairogli ⁵

1 - Department of Physics, Shahid Rajaee Teacher Training University
2 - Department of Physics, Science and Research Branch, Islamic Azad University
3 - Department of Physics, Shahid Rajaee Teacher Training University
4 - Department of Chemistry, Kabul Polytechnic University
5 - Department of Chemistry, Faryab University

تاریخ انتشار : 1398/09/10

کلید واژه: Density functional theory, graphyne, BN nanodot, Band gap modification,

چکیده مقاله :

AbstractThe effect of BN nanodots with hexagonal shape on the electronic properties of α- and β-graphyne sheets is investigated. The structural and electronic properties of α- and β-graphyne sheets doped with BN nanodots are studied by using density functional theory. The cohesive energies of the systems indicate all considered structures are thermally stable. It is found that hexagonal BN nanodots can effectively open the band gap in α- and β-graphyne sheets. It means BN nanodots change α- and β-graphyne sheets from semimetal to semiconductor. The BN nanodots with different sizes are considered. It is found that band gaps of the studied α- and β-graphyne sheets doped with BN nanodots increase with the increase in the size of BN nanodots. Hence, α- and β-graphyne sheets doped with BN nanodots are promising materials for use in nanoelectronic devices based on semiconductors.