Two-dimensional Carbon Phosphide (2D) Doping Study and Interactions with Molecules.

Name: Pedro Elias Priori Spalenza
Type: MSc dissertation
Publication date: 14/07/2022

Namesort descending Role
Wanderlã Luis Scopel Advisor *

Examining board:

Namesort descending Role
Fabio Arthur Leão de Souza External Examiner *
Jair Carlos Checon de Freitas Internal Examiner *
José Eduardo Padilha de Sousa External Examiner *
Wanderlã Luis Scopel Advisor *

Summary: The wide variety of impressive physical and chemical properties of twodimensional (2D) materials, along with the possibility of modifying the electronic properties of these materials, such as applying pressure, external field or doping, opens up a huge range of possible applications. In this sense, finding nanodevices capable of detecting and
distinguishing gas molecules through electrical identification is a major challenge for researchers. This work explores the electronic and transport properties of CarbonPhosphide (CP), doped and pristine, through a combination of Density Functional Theory ( DFT) and NonEquilibrium Green’s Functions (NEGF). Initially was studied the
substitutional doping on γCP (semimetallic) for the following situations: (i) substitution of atoms of carbon by boron and nitrogen atoms, and (ii) substitution of atoms of phosphorus by silicon and sulfur atoms. The formation of the Bdoped γCP (γCPB) is ruled by an exothermic process and the doping leads to an increase in the number of bands crossing the Fermi level, contributing to increment the number of transmission
channels, when compared to the pristine one. Furthermore, was conducted, a systematically investigation of the interaction between CO, CO2, NO and NH3 molecules and the surface γCPB.
The results showed that there is a modulation on the transmission
for each target molecule adsorbed on the surface of Bdoped γCP,
being possible to distinguish between each one by material’s conductance. This results poses the γCPB as a promising candidate to be used as a gas sensor, with high sensitivity and ability to select among the group of target molecules.

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