First-principles density-functional theory with plane-wave basis, norm-conserving pseudopotentials, Perdew-Zunger LDA, Quantum ESPRESSO; no spin-orbit interaction; 80 Ry cutoff; 8x8x8 Monkhorst-Pack k-mesh; cubic zinc-blende lattice.Quantum ESPRESSO
Settings
k mesh8x8x8 Monkhorst-Pack
structurezinc-blende cubic lattice
exchange correlationPerdew-Zunger LDA
photon energy range eV0, 15
spin orbit interactionnot included
kinetic energy cutoff ry80
brillouin zone integrationself-consistent-field calculations
Thermoradiative-cell detailed-balance and heat-loss model using DFT-derived electronic/optical properties to compute current density, power density, and efficiency as a function of bandgap, absorptivity, sub-bandgap loss, and heat loss.
Settings
model typethermoradiative detailed-balance
loss mechanismssub-bandgap loss, heat loss
cell temperature k500
ambient temperature knull
photon energy range eV