First-Principles Investigation on the Thermoelectric Properties of Layered γ- and γ'-GaSe

Area of Science:

• Materials Science
• Condensed Matter Physics
• Solid State Chemistry

Background:

• Layered compounds are of interest due to unique bonding and electronic structures.
• Thermoelectric materials convert heat to electricity, crucial for energy harvesting.

Purpose of the Study:

• To investigate the thermoelectric properties of γ- and γ eal;-GaSe phases.
• To assess their potential for thermoelectric energy conversion applications.

Main Methods:

• First-principles calculations were employed.
• Boltzmann transport theory was integrated to analyze properties.
• Phonon frequencies and structural stability were evaluated.

Main Results:

• Both γ- and γ eal;-GaSe phases exhibit dynamic and thermal stability.
• Unique band structures in both phases reduce conductivity anisotropy.
• γ eal;-GaSe demonstrates lower lattice thermal conductivity due to bonding heterogeneity.
• A maximum cross-plane ZT of 2.8 at 600 K was achieved for p-type γ eal;-GaSe.

Conclusions:

• γ- and γ eal;-GaSe are stable layered materials with promising thermoelectric potential.
• The electronic and thermal transport characteristics of γ eal;-GaSe are favorable for thermoelectric applications.
• p-type γ eal;-GaSe shows significant potential for efficient thermoelectric energy conversion.