2023
Perin, Gabriel; Kuritza, Danilo; Barbosa, Rafael; Tresco, Gustavo; Pontes, Renato B.; Miwa, Roberto H.; Padilha, José E.
First-principles study of bilayers $mathrmZnX$ and $mathrmCdX$ ($X=mathrmS,mathrmSe,mathrmTe$) direct band-gap semiconductors and their van der Waals heterostructures Journal Article
Em: Phys. Rev. Mater., vol. 7, iss. 10, pp. 104003, 2023.
@article{PhysRevMaterials.7.104003,
title = {First-principles study of bilayers $mathrmZnX$ and $mathrmCdX$ ($X=mathrmS,mathrmSe,mathrmTe$) direct band-gap semiconductors and their van der Waals heterostructures},
author = {Gabriel Perin and Danilo Kuritza and Rafael Barbosa and Gustavo Tresco and Renato B. Pontes and Roberto H. Miwa and José E. Padilha},
url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.7.104003},
doi = {10.1103/PhysRevMaterials.7.104003},
year = {2023},
date = {2023-10-01},
urldate = {2023-10-01},
journal = {Phys. Rev. Mater.},
volume = {7},
issue = {10},
pages = {104003},
publisher = {American Physical Society},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Scopel, Wanderlã L.; de Lima, F. Crasto; Souza, Pedro H.; Padilha, José E.; Miwa, Roberto H.
Bridging Borophene and Metal Surfaces: Structural, Electronic, and Electron Transport Properties Journal Article
Em: The Journal of Physical Chemistry C, vol. 127, não 35, pp. 17556-17566, 2023.
@article{doi:10.1021/acs.jpcc.3c03123,
title = {Bridging Borophene and Metal Surfaces: Structural, Electronic, and Electron Transport Properties},
author = {Wanderlã L. Scopel and F. Crasto de Lima and Pedro H. Souza and José E. Padilha and Roberto H. Miwa},
url = {https://doi.org/10.1021/acs.jpcc.3c03123},
doi = {10.1021/acs.jpcc.3c03123},
year = {2023},
date = {2023-01-01},
journal = {The Journal of Physical Chemistry C},
volume = {127},
number = {35},
pages = {17556-17566},
abstract = {Currently, solid interfaces composed of two-dimensional materials (2D) in contact with metal surfaces (m-surf) have been the subject of intense research, where the borophene bilayer (BBL) has been considered a prominent material for the development of electronic devices based on 2D platforms. In this work, we present a theoretical study of the energetic, structural, and electronic properties of the BBL/m-surf interface, with m-surf = Ag(111), Au(111), and Al(111) surfaces, and the electronic transport properties of BBL channels connected to the BBL/m-surf top contacts. We find that the BBL becomes metallized due to hybridization with the metal surface states, resulting in Ohmic contacts between BBL and m-surf. However, the projected wavefunctions indicate that the inner and top-most boron layers have a weaker interaction with the m-surf, thus retaining their semiconducting character. The net charge transfers reveal that BBL has become n-type (p-type) doped for m-surf = Ag and Al (= Au). A thorough structural characterization of the BBL/m-surf interface, using a series of simulations of X-ray photoelectron spectra, shows that the formation of the BBL/m-surf interface is characterized by a red shift of the B-1s spectra. Further electronic transport results revealed the emergence of a Schottky barrier between 0.1 and 0.2 eV between the BBL/m-surf contact and the BBL channels. We believe that our findings are timely, bringing important contributions to the applicability of BBLs for developing 2D electronic devices.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Currently, solid interfaces composed of two-dimensional materials (2D) in contact with metal surfaces (m-surf) have been the subject of intense research, where the borophene bilayer (BBL) has been considered a prominent material for the development of electronic devices based on 2D platforms. In this work, we present a theoretical study of the energetic, structural, and electronic properties of the BBL/m-surf interface, with m-surf = Ag(111), Au(111), and Al(111) surfaces, and the electronic transport properties of BBL channels connected to the BBL/m-surf top contacts. We find that the BBL becomes metallized due to hybridization with the metal surface states, resulting in Ohmic contacts between BBL and m-surf. However, the projected wavefunctions indicate that the inner and top-most boron layers have a weaker interaction with the m-surf, thus retaining their semiconducting character. The net charge transfers reveal that BBL has become n-type (p-type) doped for m-surf = Ag and Al (= Au). A thorough structural characterization of the BBL/m-surf interface, using a series of simulations of X-ray photoelectron spectra, shows that the formation of the BBL/m-surf interface is characterized by a red shift of the B-1s spectra. Further electronic transport results revealed the emergence of a Schottky barrier between 0.1 and 0.2 eV between the BBL/m-surf contact and the BBL channels. We believe that our findings are timely, bringing important contributions to the applicability of BBLs for developing 2D electronic devices.
Barbosa, Rafael; Kuritza, Danilo; Perin, Gabriel; Miwa, Roberto H.; Pontes, R. B.; Padilha, José E.
Electronic and optical properties of Janus-like hexagonal monolayer materials of group IV-VI Journal Article
Em: Phys. Rev. Mater., vol. 7, iss. 1, pp. 014001, 2023.
@article{PhysRevMaterials.7.014001,
title = {Electronic and optical properties of Janus-like hexagonal monolayer materials of group IV-VI},
author = {Rafael Barbosa and Danilo Kuritza and Gabriel Perin and Roberto H. Miwa and R. B. Pontes and José E. Padilha},
url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.7.014001},
doi = {10.1103/PhysRevMaterials.7.014001},
year = {2023},
date = {2023-01-01},
urldate = {2023-01-01},
journal = {Phys. Rev. Mater.},
volume = {7},
issue = {1},
pages = {014001},
publisher = {American Physical Society},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
