Hafnium and zirconium nitrides with rock-salt and Th3P4 structures: electronic and phonon band structure calculations to examine hot carrier solar cell and thermoelectric properties

2020 ◽  
Vol 2 (2) ◽  
pp. 025004 ◽  
Author(s):  
Bharat Thapa ◽  
Robert Patterson ◽  
Milos Dubajic ◽  
Gavin Conibeer ◽  
Santosh Shrestha
Keyword(s):  
Solar Cell ◽  
Band Structure ◽  
Thermoelectric Properties ◽  
Rock Salt ◽  
Hot Carrier ◽  
Phonon Band ◽  
Band Structure Calculations ◽  
Zirconium Nitrides ◽  
Structure Calculations

The first-principle study of the electronic, optical and thermoelectric properties of XTiO3 (X = Ca, Sr and Ba) compounds

2016 ◽  
Vol 30 (20) ◽  
pp. 1650141 ◽  
Author(s):  
A. A. Mubarak
Keyword(s):  
Band Structure ◽  
Thermoelectric Properties ◽  
Optical Parameters ◽  
Lattice Constants ◽  
Energy Bandgap ◽  
Band Structure Calculations ◽  
Type Semiconductor ◽  
Oxide Perovskite ◽  
P Type ◽  
Structure Calculations

The FP-LAPW method is utilized to investigate the elastic, optoelectronic and thermoelectric properties of [Formula: see text] [Formula: see text] and [Formula: see text] within the GGA. The calculated lattice constants and bulk modulus are found in agreement with previous studies. The present oxide–perovskite compounds are characterized as elastically stable and anisotropic. [Formula: see text] and [Formula: see text] are categorized as ductile compounds, whereas the [Formula: see text] compound is in the critical region between ductile and brittle. The DOS and the band structure calculations reveal indirect [Formula: see text]–[Formula: see text] energy bandgap for the present compounds. The hydrostatic pressure increases the energy bandgap and the width of the valence band. The character of the band structure does not change due to this pressure. The optical parameters are calculated in different radiation regions. Beneficial optics applications are predicted as revealed from the optical spectra. The transport properties are applied as a function of the variable temperatures or carrier concentration. It is found that the compounds under study are classified as a p-type semiconductor. The majority charge carriers responsible for conduction in these calculated compounds are holes rather than electrons.

scholarly journals Thermoelectric properties of the Zintl phases Yb5M2Sb6(M = Al, Ga, In)

2015 ◽  
Vol 44 (15) ◽  
pp. 6767-6774 ◽  
Author(s):  
Umut Aydemir ◽  
Alex Zevalkink ◽  
Alim Ormeci ◽  
Heng Wang ◽  
Saneyuki Ohno ◽  
...  
Keyword(s):  
Band Structure ◽  
Thermoelectric Properties ◽  
Zintl Phases ◽  
Seebeck Coefficients ◽  
Band Structure Calculations ◽  
P Type ◽  
Structure Calculations

Zintl compounds of Yb5M2Sb6(M = Al, Ga, and In) exhibit semimetallic properties with high p-type carrier concentrations, low resistivities and low Seebeck coefficients in agreement with our band structure calculations.

scholarly journals Fermi surface of the skutterudite CoSb3 : Quantum oscillations and band-structure calculations

2021 ◽  
Vol 103 (8) ◽  
Author(s):  
M. Naumann ◽  
P. Mokhtari ◽  
Z. Medvecka ◽  
F. Arnold ◽  
M. Pillaca ◽  
...  
Keyword(s):  
Band Structure ◽  
Fermi Surface ◽  
Quantum Oscillations ◽  
Band Structure Calculations ◽  
Structure Calculations

Extrinsic photonic band structure calculations of a doped semiconductor under an external magnetic field

2008 ◽  
Vol 372 (31) ◽  
pp. 5224-5228 ◽  
Author(s):  
Renlong Zhou ◽  
Xuewen Wang ◽  
Bingju Zhou ◽  
Yongyi Gao ◽  
Xiaojuan Liu ◽  
...  
Keyword(s):  
Magnetic Field ◽  
External Magnetic Field ◽  
Band Structure ◽  
Photonic Band Structure ◽  
Band Structure Calculations ◽  
Photonic Band ◽  
Structure Calculations
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