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Figure 1.  Top (a) and side (b) views of the optimized GaInX₃ (X = S, Se, Te) monolayer structure. Phonon dispersions of GaInS₃ (c), GaInSe₃ (d), and GaInTe₃ (e). Band structures for GaInS₃ (f), GaInSe₃ (g), and GaInTe₃ (h) obtained using the PBE (black curves) and HSE06 (blue curves) functionals. The Fermi level is represented by the red dashed lines.

Figure 2.  (a) Lattice thermal conductivities of GaInX₃ (X = S, Se, Te) materials as a function of temperature. At 300 K, the cumulative lattice thermal conductivity (black solid line) and the frequency-dependent lattice thermal conductivity (red solid line) of GaInS₃ (b), GaInSe₃ (c), and GaInTe₃ (d).

Figure 3.  The calculated three-phonon scattering rate (a)–(c), the group velocity (d)–(f), and the Grüneisen constant (g)–(i) of GaInX₃ (X = S, Se, Te) materials.

Figure 4.  The calculated Seebeck coefficient (S) (a)–(c), the electrical conductivity coefficient (σ) (d)–(f), and the electronic thermal conductivity coefficient (κ_e) (g)–(i) as a function of carrier concentration for p-type and n-type GaInX₃ (X = S, Se, Te) at 300 K, 600 K, and 900 K.

Figure 5.  The obtained ZT values of GaInS₃ (a), GaInSe₃ (b), and GaInTe₃ (c) as a function of carrier concentration for both n-type and p-type doping at 300 K, 600 K, and 900 K.