Oxidation-enhanced thermoelectric efficiency in a two-dimensional phosphorene oxide

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Phosphorene is a promising 2D material for thermoelectric applications.
• Spontaneous oxidation can alter phosphorene's electronic and thermal properties.
• Understanding thermoelectric performance is crucial for energy harvesting devices.

Purpose of the Study:

• To investigate the thermoelectric properties of phosphorene oxide (PO).
• To explore the effects of spontaneous oxidation on phosphorene's thermoelectric performance.
• To assess PO as a candidate for low-dimensional thermoelectric devices.

Main Methods:

• Density functional theory (DFT) calculations were employed.
• Phonon-mediated electron relaxation time was computed.
• The semiclassical Boltzmann transport equation was solved to determine thermoelectric quantities.

Main Results:

• Phosphorene oxide exhibits superior thermoelectric performance compared to pristine phosphorene.
• N-doped phosphorene oxide shows significant enhancement in thermoelectric properties.
• This enhancement is attributed to reduced lattice thermal conductivity, despite a slight decrease in electrical conductivity.

Conclusions:

• Spontaneous oxidation of phosphorene to PO can significantly improve thermoelectric performance.
• Controlling oxidation is a viable strategy to enhance thermoelectric properties in nanostructures.
• Phosphorene oxide is a promising material for developing efficient low-dimensional thermoelectric devices.