Influence of trigonal deformation on band structure and Seebeck coefficient of tellurium

Phonon spectrum and thermoelectric properties of square/octagon structure of bismuth monolayer

“…29,30 The effects of temperature and carrier density (n) are simulated using the rigid band approximation, [31][32][33] which assumes that the effects do not change the shape of the band structure, but only shi the Fermi energy. 18,34 The lattice thermal conductivity and phonon spectrum of the s/o-bismuth monolayer are calculated by using the Boltzmann transport equations for the phonons as implemented in ShengBTE code 35 and PHONOPY package. 36 To obtain the phonon spectrum and lattice thermal conductivity, the secondorder harmonic interatomic force constants (IFCs) are calculated using the density-functional perturbation theory (DFPT) with a 4 Â 4 Â 1 supercell.…”

Effects of low dimensionality on electronic structure and thermoelectric properties of bismuth

“…31,32 The effects of temperature and carrier density (n) are simulated using the rigid band approximation, 5 which assumes that the effects do not change the shape of the band structure, but only shi the Fermi energy. [33][34][35] The lattice thermal conductivity and phonon spectrum of the b-bismuth monolayer are calculated by using the Boltzmann transport equation for the phonons as implemented in ShengBTE code 36 and PHONOPY package. 37 To obtain the phonon spectrum and the lattice thermal conductivity, the second-order harmonic interatomic force constants (IFCs) are calculated by using density-functional perturbation theory (DFPT) with the 5 Â 5 Â 1 supercell.…”

“…31,32 The effects of temperature and carrier density ( n ) are simulated using the rigid band approximation, 5 which assumes that the effects do not change the shape of the band structure, but only shift the Fermi energy. 33–35 …”

Effects of Bond Strength on the Electronic Structure and Thermoelectric Properties of β‐VA Monolayers (Sb, As, and P)

“…[29,30] Based on the RBA, [31][32][33] the temperature and carrier density (n) only shift the Fermi energy but keep the invariance of the energy band shape. [11,34] The phonon spectrum and lattice thermal conductivity are calculated by combining the lattice dynamics and phonon Boltzmann transport equations implemented in Phonopy [35] and ShengBTE [36] package. Initially, the harmonic and anharmonic interatomic force constants (IFCs) are calculated based on the finite-difference supercell approach, which exploits the VASP to perform all first-principles calculations.…”