Analysis of electronic structures and optical properties of O and Na doped monolayer h-BN based on density functional theory
The formation energies,electronic structures and optical properties of O and Na single doped and O-Na co-doped monolayer h-BN are studied by using the first-principles method based on density functional theory.The results show that the doping formation energy is the lowest when O is doped at N position and Na is doped at B position;In the co-doped system,O and Na are ortho-doped,and the doping formation energy is the lowest.Compared with monolayer h-BN,the band gap width of the system is reduced after introducing im-purity atoms,in which O doping is n-type doping,Na doping is p-type doping,and O-Na co-doped h-BN system is a direct band gap material,which is beneficial to improve carrier mobility.In terms of optical prop-erties,the static dielectric constants of Na doped h-BN system and O and Na co-doped h-BN increase,and the imaginary parts of dielectric constants and optical absorption peaks in the low energy region are red-shifted.Among them,the Na doped system has the most significant redshift and the strongest polarization ability.There-fore,Na monodoping and O and Na co-doping are expected to enhance the photocatalytic ability of monolayer h-BN and hence expand its application in photocatalysis materials,optoelectronic devices and other fields.
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