6 papers · 1 filter
First principles study of chalcogen vacancy effect on the optoelectronic and photocatalytic properties of transition metal dichalcogenides monolayers
Tahir Wahab, Antonio Cammarata, Tomas Polcar
In working conditions, chalcogen vacancies spontaneously occur in two-dimensional transition metal dichalcogenides (TMDCs) monolayers, affecting their optoelectronic and photocatal…
From Defects to Devices: Design Guidelines for High-Performance Diamond-Based Solar Cells and Single-Dopant Diodes
Matúš Kaintz, Antonio Cammarata
This work establishes key technological guidelines for designing diamond-based optoelectronic devices, derived from a first-principles investigation of two architectures: a PIN jun…
Tuning magnitude and direction of lattice thermal conductivity in transition metal dichalcogenide heterobilayers
Elliot Perviz, Antonio Cammarata
We investigate the nanoscale mechanisms determining lattice thermal conductivity (LTC) of pristine and W-doped MX-MX transition metal dichalcogenide heterob…
Microscopic contributions to the deviation from Amontons friction law
Suresh Ravisankar, Ravikant Kumar, Antonio Cammarata +2
We investigate the nanoscale friction behaviour of MX2 monolayers (M = Mo, W; X = S, Se) on Au(111) and Ag(111) substrates with a silicon tip using classical molecular dynamics sim…
Ab initio study on photocatalytic properties of PtSSe-WXY Janus heterostructures
Shivprasad S. Shastri, Antonio Cammarata, Tomas Polcar
Semiconductor photocatalysis offers a sustainable route for converting solar energy into chemical energy, enabling the production of clean fuels and valuable chemical products. To…
Optimal boron-doped graphene substrate for glucose Raman signal enhancement
Jan Komeda, Antonio Cammarata, Tomas Polcar
Surface Enhanced Raman Spectroscopy (SERS) is a highly sensitive and selective technique that greatly enhances the signal of an analyte, compared with its signal from classical Ram…