Professora Erika Nascimento Lima

@article{DEOLIVEIRA2024160041,

title = {Unveiling the electronic properties of BiP3 triphosphide from bulk to graphene-based heterostructures by first-principles calculations},

author = {I. S. S. Oliveira and Erika Nascimento Lima and Roberto H. Miwa and Dominike P. Andrade Deus},

url = {https://www.sciencedirect.com/science/article/pii/S0169433224007542},

doi = {https://doi.org/10.1016/j.apsusc.2024.160041},

issn = {0169-4332},

year  = {2024},

date = {2024-04-10},

urldate = {2024-04-10},

journal = {Applied Surface Science},

pages = {160041},

abstract = {In our study, we conduct the structural and electronic properties of bismuth triphosphide (BiP3) in its bulk, few-layer, and monolayer forms. We found that BiP3 in bulk exhibits a metallic stable layered structure. The exfoliation energy of 1.07 J/m2 indicates ease exfoliation, comparable to other triphosphides. The band gap varies with thickness, transitioning from semiconductor—metal between four to five layers, influenced by interlayer coupling and quantum confinement. We also investigated the heterostructure created by depositing graphene (G) on few-layer BiP3. In monolayer (G/m-BiP3) and bilayer (G/2L-BiP3) forms, a metal–semiconductor junction is formed, characterized by weak vdW interactions at the interface and exhibiting p-type Schottky contacts. We observed that the Schottky Barrier Height (SBH) can be modulated by altering the interlayer distance between G and BiP3. This adjustment allows transitions between n-type and p-type Schottky contacts in G/m-BiP3 and the formation of an ohmic contact in G/2L-BiP3. Furthermore, applying an electric field affects the SBH, leading to similar transitions and the development of an ohmic contact. Additionally, our study shows that n-doping in graphene increases with the number of BiP3 layers and external electric field application. These properties position BiP3 few-layer as a promising material for nanoelectronic, optoelectronic, and graphene-based devices.},

keywords = {2D material, First-principles calculations, Graphene interface, Layered materials, Schottky barrier, Triphosphide},

pubstate = {published},

tppubtype = {article}

}

@article{deus2023unveilingb,

title = {Unveiling the electronic properties of BiP$_3$ triphosphide from bulk to graphene-based heterostructure by first-principles calculations},

author = {Dominike P. Andrade Deus and Igor S. S. Oliveira and Roberto H. Miwa and Erika Nascimento Lima},

url = {https://ui.adsabs.harvard.edu/abs/2023arXiv230902216D/abstract},

doi = { https://doi.org/10.48550/arXiv.2309.02216},

year  = {2023},

date = {2023-09-08},

urldate = {2023-01-01},

abstract = {Triphosphides, with a chemical formula of XP3 (X is a group IIIA, IVA, or VA element), have recently attracted much attention due to their great potential in several applications. Here, using density functional theory calculations, we describe for the first time the structural and electronic properties of the bulk bismuth triphosphide (BiP3). Phonon spectra and molecular dynamics simulations confirm that the 3D crystal of BiP3 is a metal thermodynamically stable with no bandgap. Unlike the bulk, the mono-, bi-, tri-, and tetra-layers of BiP3 are semiconductors with a bandgap ranging from 1.4 to 0.06 eV. However, stackings with more than five layers exhibit metallic behavior equal to the bulk. The results show that quantum confinement is a powerful tool for tuning the electronic properties of BiP3 triphosphide, making it suitable for technological applications. Building on this, the electronic properties of van der Waals heterostructure constructed by graphene (G) and the BiP3 monolayer (m-BiP3) were investigated. Our results show that the Dirac cone in graphene remains intact in this heterostructure. At the equilibrium interlayer distance, the G/m-BiP3 forms an n-type contact with a Schottky barrier height of 0.5 eV. It is worth noting that the SHB in the G/m-BiP3 heterostructure can be adjusted by changing the interlayer distance or applying a transverse electric field. Thus, we show that few-layers BiP3 is an interesting material for realizing nanoelectronic and optoelectronic devices and is an excellent option for designing Schottky nanoelectronic devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D3TA04225Ab,

title = {Patterning edge-like defects and tuning defective areas on the basal plane of ultra-large MoS2 monolayers toward hydrogen evolution reaction},

author = {Bianca Rocha Florindo and Leonardo Hideki Hasimoto and Nicolli Freitas and Graziâni Candiotto and Erika Nascimento Lima and Cláudia Lourenço and Ana Beatriz Sorana Araujo and Carlos Ospina and Jefferson Bettini and Edson Roberto Leite and Renato S Lima and Adalberto Fazzio and Rodrigo B. Capaz and Murilo Santhiago},

url = {http://dx.doi.org/10.1039/D3TA04225A},

doi = {10.1039/D3TA04225A},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {J. Mater. Chem. A},

pages = {-},

publisher = {The Royal Society of Chemistry},

abstract = {The catalytic sites of MoS2 monolayers towards hydrogen evolution are well known to be vacancies and edge-like defects. However, it is still very challenging to control the position, size, and propagation of defects on the basal plane of MoS2 monolayers by most of defect-engineering routes. In this work, the fabrication of etched arrays on ultra-large supported and free-standing MoS2 monolayers using focused ion beam (FIB) is reported for the first time. By tuning the Ga+ ion dose, it is possible to confine defects near the etched edges or propagate them over ultra-large areas on the basal plane. The electrocatalytic activity of the arrays toward hydrogen evolution reaction (HER) was measured by fabricating microelectrodes using a new method that preserves the catalytic sites. We demonstrate that the overpotential can be decreased up to 290 mV by assessing electrochemical activity only at the basal plane. High-resolution transmission electron microscopy images obtained on FIB patterned freestanding MoS2 monolayers reveal the presence of amorphous regions and X-ray photoelectron spectroscopy indicates sulfur excess in these regions. Density-functional theory calculations provide identification of catalytic defect sites. Our results demonstrate a new rational control of amorphous-crystalline surface boundaries and future insight for defect optimization in MoS2 monolayers.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}