Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles
Küçük Resim Yok
Tarih
2020
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
IOP Publishing Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then were predicted through semi-classical Boltzmann transport equations within the constant relaxation time approximation. Equilibrium lattice parameter, bulk modulus, elastic constants, and vibrational properties were calculated by using generalized gradient approximation. Calculated properties are in good agreement with available experimental values. Electronic and thermoelectric properties were investigated both with and without considering spin-orbit coupling (SOC) effect which is found to have a strong influence on p-type Seebeck coefficient as well as the power factor of the ZB-AgI. By inclusion of SOC, a reduction of the band-gap and p-type Seebeck coefficients as well as the power factor was found which is the indication of that spin-orbit interaction cannot be ignored for p-type thermoelectric properties of the ZB-AgI. By using deformation potential theory for electronic relaxation time and experimentally predicted lattice thermal conductivity, we obtained a ZT value 1.69 (0.89) at 400 K for n-type (p-type) carrier concentration of 1.5 × 1018 (4.6 ×1019) cm-3 that makes ZB-AgI as a promising room temperature thermoelectric material. © 2020 IOP Publishing Ltd.
Açıklama
Anahtar Kelimeler
density functional theory, halide semiconductors, Seebeck coefficient, semi-classical Boltzmann transport equation, thermoelectrics, Calculations, Carrier concentration, Density functional theory, Electric power factor, Electronic properties, Energy gap, Equilibrium constants, Lattice constants, Lattice theory, Relaxation time, Seebeck coefficient, Silver halides, Spin orbit coupling, Thermal conductivity, Thermoelectric equipment, Zinc, Zinc sulfide, Boltzmann transport equation, Deformation potential theory, First-principles density functional theory, Generalized gradient approximations, Lattice thermal conductivity, Relaxation time approximation, Theoretical investigations, Thermoelectric conversion efficiency, Thermoelectricity
Kaynak
Journal of Physics Condensed Matter
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
33
Sayı
1
