Ab initio investigation of structural stability and exfoliation energies in transition metal dichalcogenides based on Ti-, V-, and Mo-group elements CMO Bastos, R Besse, JLF Da Silva, GM Sipahi
Physical Review Materials 3 (4), 044002, 2019
68 2019 Ab Initio Investigation of Atomistic Insights into the Nanoflake Formation of Transition-Metal Dichalcogenides: The Examples of MoS2 , MoSe2 , and MoTe2 NAMS Caturello, R Besse, ACH Da Silva, D Guedes-Sobrinho, MP Lima, ...
The Journal of Physical Chemistry C 122 (47), 27059-27069, 2018
46 2018 Size-Induced Phase Evolution of MoSe2 Nanoflakes Revealed by Density Functional Theory R Besse, NAMS Caturello, CMO Bastos, D Guedes-Sobrinho, MP Lima, ...
The Journal of Physical Chemistry C 122 (35), 20483-20488, 2018
28 2018 First-Principles Exploration of Two-Dimensional Transition Metal Dichalcogenides based on Fe-, Co-, Ni-, and Cu-Groups and their van der Waals Heterostructures R Besse, MP Lima, JLF Da Silva
ACS Applied Energy Materials 2 (12), 8491-8501, 2019
27 2019 Origin of and tuning the optical and fundamental band gaps in transparent conducting oxides: The case of FP Sabino, R Besse, LN Oliveira, SH Wei, JLF Da Silva
Physical Review B 92 (20), 205308, 2015
26 2015 Edge, size, and shape effects on WS 2, WSe 2, and WTe 2 nanoflake stability: design principles from an ab initio investigation ACH Da Silva, NAMS Caturello, R Besse, MP Lima, JLF Da Silva
Physical Chemistry Chemical Physics 21 (41), 23076-23084, 2019
22 2019 Electronic structure of layered quaternary chalcogenide materials for band-gap engineering: The example of R Besse, FP Sabino, JLF Da Silva
Physical Review B 93 (16), 165205, 2016
19 2016 The role of the A-cations in the polymorphic stability and optoelectronic properties of lead-free ASnI 3 perovskites MS Ozório, M Srikanth, R Besse, JLF Da Silva
Physical Chemistry Chemical Physics 23 (3), 2286-2297, 2021
18 2021 Tailoring Excitonic and Optoelectronic Properties of Transition Metal Dichalcogenide Bilayers JFRV Silveira, R Besse, AC Dias, NAMS Caturello, JLF Da Silva
The Journal of Physical Chemistry C 126 (21), 9173-9184, 2022
13 2022 Beyond the Anderson rule: importance of interfacial dipole and hybridization in van der Waals heterostructures R Besse, JFRV Silveira, Z Jiang, D West, S Zhang, JLF Da Silva
2D Materials 8 (4), 041002, 2021
13 2021 Stacking Order Effects on the Electronic and Optical Properties of Graphene/Transition Metal Dichalcogenide Van der Waals Heterostructures JFRV Silveira, R Besse, JLF Da Silva
ACS Applied Electronic Materials 3 (4), 1671-1680, 2021
13 2021 The role of the alkali and chalcogen atoms on the stability of the layered chalcogenide (A= alkali-metal; M= metal-cations; Q= chalcogen) compounds: a density functional theory … R Besse, JLF Da Silva
Journal of Physics: Condensed Matter 29 (3), 035402, 2016
12 2016 Ab initio investigation of topological phase transitions induced by pressure in trilayer van der Waals structures: the example of h-BN/SnTe/h-BN MP Lima, R Besse, JLF Da Silva
Journal of Physics: Condensed Matter 33 (2), 025003, 2020
4 2020 Ab initio screening of two-dimensional CuQ x and AgQ x chalcogenides GK Inui, JFRV Silveira, AC Dias, R Besse, JLF Da Silva
Journal of Physics: Condensed Matter 34 (30), 305703, 2022
3 2022 First-principles insights into the role of edges in the binding mechanisms of Au4 clusters on MoSe2 nanoflakes NAMS Caturello, R Besse, JFRV Silveira, MP Lima, JLF Da Silva
Physica E: Low-dimensional Systems and Nanostructures 126, 114472, 2021
2 2021 Prediction of Effective Photoelectron and Hole Separation in Type-I MoS2 /PtSe2 van der Waals Junction R Besse, H Wang, D West, JLF Da Silva, S Zhang
The Journal of Physical Chemistry Letters 13 (28), 6407-6411, 2022
1 2022 Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights JE González, R Besse, MP Lima, JLF Da Silva
Journal of Chemical Information and Modeling, 2024
2024 
Juarez L. F. Da SilvaUniversity of São Paulo (USP), São Carlos Institute of Chemistry (IQSC), São Carlos, SP, BrazilDirección de correo verificada de iqsc.usp.br
