scholarly journals Thermoelectric properties of Sn-doped p-type Cu3SbSe4: a compound with large effective mass and small band gap

2014 ◽  
Vol 2 (33) ◽  
pp. 13527-13533 ◽  
Author(s):  
Tian-Ran Wei ◽  
Heng Wang ◽  
Zachary M. Gibbs ◽  
Chao-Feng Wu ◽  
G. Jeffrey Snyder ◽  
...  
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
Effective Mass ◽  
Thermoelectric Properties ◽  
Deformation Potential ◽  
Small Band ◽  
P Type

Sn-doped Cu3SbSe4 with enhanced zT possesses a large effective mass, small band gap and moderate deformation potential with a complex band structure.

Band Structure and Thermoelectric Properties of Ni(x)Zn(1-x)Fe2O4

2021 ◽  
Vol 317 ◽  
pp. 28-34
Author(s):  
Joon Hoong Lim
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Band Structure ◽  
Seebeck Coefficient ◽  
Band Gap ◽  
Thermoelectric Properties ◽  
Xrd Analysis ◽  
Valence Band Maximum ◽  
Solid State Method ◽  
Ni Content

Thermoelectric materials has made a great potential in sustainable energy industries, which enable the energy conversion from heat to electricity. The band structure and thermoelectric properties of Ni(x)Zn(1-x)Fe2O4 have been investigated. The bulk pellets were prepared from analytical grade ZnO, NiO and Fe2O3 powder using solid-state method. It was possible to obtain high thermoelectric properties of Ni(x)Zn(1-x)Fe2O4 by controlling the ratios of dopants and the sintering temperature. XRD analysis showed that the fabricated samples have a single phase formation of cubic spinel structure. The thermoelectric properties of Ni(x)Zn(1-x)Fe2O4 pellets improved with increasing Ni. The electrical conductivity of Ni(x)Zn(1-x)Fe2O4 pellets decreased with increasing Ni content. The electrical conductivity of Ni(x)Zn(1-x)Fe2O4 (x = 0.0) is (0.515 x10-3 Scm-1). The band structure shows that ZnxCu1-xFe2O4 is an indirect band gap material with the valence band maximum (VBM) at M and conduction band minimum (CBM) at A. The band gap of Ni(x)Zn(1-x)Fe2O4 increased with increasing Ni content. The increasing band gap correlated with the lower electrical conductivity. The thermal conductivity of Ni(x)Zn(1-x)Fe2O4 pellets decreased with increasing Ni content. The presence of Ni served to decrease thermal conductivity by 8 Wm-1K-1 over pure samples. The magnitude of the Seebeck coefficient for Ni(x)Zn(1-x)Fe2O4 pellets increased with increasing amounts of Ni. The figure of merit for Ni(x)Zn(1-x)Fe2O4 pellets and thin films was improved by increasing Ni due to its high Seebeck coefficient and low thermal conductivity.

Remarkable electronic band structure leads to high thermoelectric properties in p-type γ-Cu2S

Vacuum ◽  
2019 ◽  
Vol 170 ◽  
pp. 108964
Author(s):  
Yangfan Cui ◽  
Shuai Duan ◽  
Xin Chen ◽  
Xiaobing Liu
Keyword(s):  
Band Structure ◽  
Thermoelectric Properties ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
P Type

Electronic Structure and Thermoelectric Properties of AxMo3Sb5Te2

2003 ◽  
Vol 793 ◽  
Author(s):  
Navid Soheilnia ◽  
Holger Kleinke
Keyword(s):  
Thermal Conductivity ◽  
Electronic Structure ◽  
Band Structure ◽  
Band Gap ◽  
Thermoelectric Properties ◽  
Gap Size ◽  
Formula Unit ◽  
Chemically Modified ◽  
Thermoelectric Energy ◽  
Attractive Candidate

ABSTRACTMo3Sb7 may be chemically modified to become semiconducting by replacing two Sb atoms with two Te atoms (per formula unit). This material may be an attractive candidate for the thermoelectric energy conversion, as its thermal conductivity may be lowered by creating the rattling effect upon intercalation of small cations, and its band structure may be tailored, i.e. the band gap size modified. The higher the Te content and the higher the cation amount, the smaller is the band gap, which can virtually reach any value below 0.5 eV.

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 A first-principle study on the electronic properties of substitutionally Cu (I, II)-doped LiNbO3

2018 ◽  
Vol 08 (01) ◽  
pp. 1820002 ◽  
Author(s):  
Xiaobin Liu ◽  
Wenxiu Que ◽  
Yucheng He ◽  
Huanfu Zhou
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Density Of State ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Small Band

The electronic properties of Cu-doped lithium niobate (LiNbO3) systems are investigated by first-principles calculations. In this work, we focus on substitutionally Cu[Formula: see text]Li-doped LiNbO3 system with cuprous and cupric doping, which corresponds to the Li[Formula: see text]Cu[Formula: see text]NbO3 and Li[Formula: see text]Cu[Formula: see text]NbO3 [abbreviated as (Li, Cu I)NbO3 and (Li, Cu II)NbO3]. The density functional theory (DFT) calculations show that the electronic property of LiNbO3 is completely different from (Li, Cu I)NbO3 and (Li, Cu II)NbO3. The calculated band structure and density of state (DOS) of (Li, Cu I)NbO3 show a small band gap of 1.34[Formula: see text]eV and the top of valance band (VB) is completely composed of a doping energy level originating from Cu 3d filled orbital. However, the calculated band structure and DOS of (Li, Cu II)NbO3 show a relatively large band gap of 2.22[Formula: see text]eV and the top of VB is mainly composed of Cu 3d unfilled orbital and O 2p orbital.

INTERBAND OPTICAL CONDUCTIVITY OF Bi2CaSr2Cu2O8

1989 ◽  
Vol 03 (03) ◽  
pp. 263-269 ◽  
Author(s):  
W.Y. CHING ◽  
G.L. ZHAO ◽  
Y.N. XU ◽  
K.W. WONG
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
Linear Combination ◽  
Optical Conductivity ◽  
The Body ◽  
Strong Anisotropy ◽  
Atomic Orbitals ◽  
Plasmon Frequency ◽  
Small Band

The band structure and interband optical conductivity of Bi 2 CaSr 2 Cu 2 O 8 superconductor in the body-centered tetragonal sub-unit is calculated self-consistently using orthogonalized linear combination of atomic orbitals method. The result shows Bi 2 CaSr 2 Cu 2 O 8 has both semi-metal-like and semiconductor-like features with small band gap and band overlap. The interband optical conductivity shows strong anisotropy between the in-plane and z-direction components. A plasmon frequency at 6 eV is predicted.

Thermoelectric properties of materials with nontrivial electronic topology

2015 ◽  
Vol 3 (46) ◽  
pp. 12130-12139 ◽  
Author(s):  
Koushik Pal ◽  
Shashwat Anand ◽  
Umesh V. Waghmare
Keyword(s):  
Band Gap ◽  
Thermoelectric Properties ◽  
Density Of States ◽  
Topological Insulators ◽  
Electronic Density ◽  
Topological Transition ◽  
Band Inversion ◽  
Weyl Semimetals ◽  
Small Band ◽  
Properties Of Materials

Small band gap topological insulators and Weyl semimetals show excellent TE properties. We identify two mechanisms (i) asymmetry in the electronic density of states caused by band inversion at an electronic topological transition and (ii) band convergence as the key to good TE behavior of these materials.

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