First-principles study of electronic magnetic and optical properties of black phosphorene adsorbed with Ti and S
Por:
El Hachimi, A. G., Oubram, O., Sadoqi, M.
Publicada:
1 oct 2020
Resumen:
The electronic, magnetic and optical properties of phosphorene monolayer
adsorbed with Ti, S and co-adsorbed with (Ti,S) atoms were studied using
the density functional theory. We utilized two different approaches:
Density functional tight binding (DFTB) and full potential linearized
augmented plane wave (FP-LAPW) within the generalized gradient
approximation (GGA) for the exchange correlation potential. We find that
the three cases S, Ti and (Ti,S) adsorbed in the phosphorene monolayer
materials exhibit a spin polarization moment due to the hybridization of
3p-S, 3d-Ti and 3p states of the phosphorene material. Moreover, for the
case of Ti and (Ti, S) adatoms, a half metallic characteristic with
100% spin polarization at the Fermi level is present, while for S
adatoms the Fermi level is located between bands. Furthermore, we show
that these materials exhibit outstanding optical properties such as a
high absorption and low reflectivity in the visible light range. A
higher absorption and reflectivity are denoted for (Ti,S) co-adatoms
phosphorene compared to pristine case. Also, we find the largest values
of absorption for S adatoms phosphorene from 628 to 675 nm for zigzag
direction. These materials have potential for applications in
optoelectronic, photoelectric and spintronic devices.
Filiaciones:
El Hachimi, A. G.:
Univ Nacl Autonoma Mexico, Inst Ciencias Fis, Ap Postal 43-8, Cuernavaca 62251, Morelos, Mexico
Oubram, O.:
(Corresponding Author), Univ Autonoma Estado Morelos, Fac Ciencias Quim & Ingn, Av Univ 1001, Cuernavaca 62209, Morelos, Mexico
Univ Autonoma Estado Morelos, Fac Ciencias Quim & Ingn, Av Univ 1001, Cuernavaca 62209, Morelos, Mexico
St Johns Univ, Dept Phys, 8000 Utopia Pkwy, Jamaica, NY 11439 USA
Sadoqi, M.:
St Johns Univ, Dept Phys, 8000 Utopia Pkwy, Jamaica, NY 11439 USA
|