Todas as Publicações do INCT-MI

@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{ESPINOSAGARCIA2023172264,

title = {Intrinsic defects in sulvanite compounds: the case of transparent Cu3TaS4 and absorbing Cu3VSe4},

author = {W. F. Espinosa-García and Gustavo M. Dalpian and J. M. Osorio-Guillén},

url = {https://www.sciencedirect.com/science/article/pii/S0925838823035673},

doi = {https://doi.org/10.1016/j.jallcom.2023.172264},

issn = {0925-8388},

year  = {2023},

date = {2023-09-25},

urldate = {2023-01-01},

journal = {Journal of Alloys and Compounds},

pages = {172264},

abstract = {Sulvanites are semiconducting compounds with the chemical formula Cu3TMX4 where TM = V, Nb, Ta; X = S, Se, Te. Semiconductor electronic and optical properties are highly influenced by intrinsic defects such as vacancies, antisites, and atoms residing in interstitial positions inside the crystal structure. Even though intrinsic defects are extremely important, very little is known about defects in sulvanites. Here we report the properties of all intrinsic defects in two representative sulvanite compounds (Cu3TaS4 and Cu3VSe4) by using computational quantum mechanical methods. Our results indicate that Cu vacancies are the most frequent defects in these compounds, also responsible for limiting the possibility of their n-type doping and setting the pinning of the Fermi energy to positions close to the valence band. These results explain why as-grown sulvanites are usually p-type and open a path for understanding the search for ways to design and tune the properties of these compounds.},

keywords = {Defects, First-principles calculations, P-type materials, Semiconductors, Sulvanite},

pubstate = {published},

tppubtype = {article}

}