First-principles characterization of the electronic properties of h-BN layers

Autor:	Girish Sharma, K. B. Joshi, U. Paliwal
Rok vydání:	2022
Předmět:	Lattice constant Materials science Condensed matter physics Linear combination of atomic orbitals Band gap Bilayer Monolayer Density of states Density functional theory Electronic band structure
Zdroj:	Materials Today: Proceedings. 50:301-306
ISSN:	2214-7853
Popis:	We model the two-dimensional h-BN layers to investigate the electronic properties. The monolayer and bilayer configurations are considered for the 2D h-BN. The bilayers are constructed in the AAʹ and AB stackings. The first-principles calculations using periodic linear combination of atomic orbitals method within the framework of density functional theory are attempted. The lattice constants and interlayer distances are relaxed to predict preferred structures. The electronic band structure, density of states and the bandgap are presented and compared. Current results agree well with the reported experimental findings.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2ed74900ff5194eb22040a91d692a18f https://doi.org/10.1016/j.matpr.2021.07.377 Zobrazit plný text záznamu Full Text from ScienceDirect