Enhanced thermoelectric performance in topological crystalline insulator n-type Pb0.6Sn0.4Te by simultaneous tuning of the band gap and chemical potential

2018 ◽  
Vol 6 (47) ◽  
pp. 24216-24223 ◽  
Author(s):  
Subhajit Roychowdhury ◽  
Moinak Dutta ◽  
Kanishka Biswas
Keyword(s):  
Band Gap ◽  
Thermoelectric Material ◽  
Mirror Symmetry ◽  
Chemical Potential ◽  
Thermoelectric Performance ◽  
Iodine Doping ◽  
Local Mirror Symmetry ◽  
Topological Crystalline Insulator

Iodine doping perturbs the local mirror symmetry and widens the band gap in TCI, Pb0.60Sn0.40Te, making it a promising n-type thermoelectric material.

scholarly journals Pure spin photocurrent in non-centrosymmetric crystals: bulk spin photovoltaic effect

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Haowei Xu ◽  
Hua Wang ◽  
Jian Zhou ◽  
Ju Li
Keyword(s):  
Mirror Symmetry ◽  
Photovoltaic Effect ◽  
Transition Metal Dichalcogenides ◽  
Spin Current ◽  
Pure Spin ◽  
Light Illumination ◽  
Metal Dichalcogenides ◽  
Critical Components ◽  
Topological Crystalline Insulator

AbstractSpin current generators are critical components for spintronics-based information processing. In this work, we theoretically and computationally investigate the bulk spin photovoltaic (BSPV) effect for creating DC spin current under light illumination. The only requirement for BSPV is inversion symmetry breaking, thus it applies to a broad range of materials and can be readily integrated with existing semiconductor technologies. The BSPV effect is a cousin of the bulk photovoltaic (BPV) effect, whereby a DC charge current is generated under light. Thanks to the different selection rules on spin and charge currents, a pure spin current can be realized if the system possesses mirror symmetry or inversion-mirror symmetry. The mechanism of BSPV and the role of the electronic relaxation time $$\tau$$ τ are also elucidated. We apply our theory to several distinct materials, including monolayer transition metal dichalcogenides, anti-ferromagnetic bilayer MnBi2Te4, and the surface of topological crystalline insulator cubic SnTe.

scholarly journals [N′-(4-Decyloxy-2-oxidobenzylidene)-3-hydroxy-2-naphthohydrazidato-κ3N,O,O′]dimethyltin(IV): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (3) ◽  
pp. 390-396
Author(s):  
Siti Nadiah Binti Mohd Rosely ◽  
Rusnah Syahila Duali Hussen ◽  
See Mun Lee ◽  
Nathan R. Halcovitch ◽  
Mukesh M. Jotani ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Mirror Symmetry ◽  
Chelate Ring ◽  
Hirshfeld Surface ◽  
Methyl Groups ◽  
Coordination Geometry ◽  
Trigonal Bipyramidal ◽  
First Approximation ◽  
Benzene Rings ◽  
Local Mirror Symmetry

The title diorganotin compound, [Sn(CH3)2(C28H32N2O4)], features a distorted SnC2NO2coordination geometry almost intermediate between ideal trigonal–bipyramidal and square-pyramidal. The dianionic Schiff base ligand coordinates in a tridentate fashionviatwo alkoxide O and hydrazinyl N atoms; an intramolecular hydroxy-O—H...N(hydrazinyl) hydrogen bond is noted. The alkoxy chain has an all-transconformation, and to the first approximation, the molecule has local mirror symmetry relating the two Sn-bound methyl groups. Supramolecular layers sustained by imine-C—H...O(hydroxy), π–π [between decyloxy-substituted benzene rings with an inter-centroid separation of 3.7724 (13) Å], C—H...π(arene) and C—H...π(chelate ring) interactions are formed in the crystal; layers stack along thecaxis with no directional interactions between them. The presence of C—H...π(chelate ring) interactions in the crystal is clearly evident from an analysis of the calculated Hirshfeld surface.

Band Gap of 1-D Four Element Photonic Crystal with Mirror Symmetry

2014 ◽  
Vol 20 (3) ◽  
pp. 257-261
Author(s):  
张琴 ZHANG Qin ◽  
李文胜 LI Wen-sheng ◽  
黄海铭 HUANG Hai-ming ◽  
付艳华 FU Yan-hua
Keyword(s):  
Photonic Crystal ◽  
Band Gap ◽  
Mirror Symmetry

scholarly journals A wide-band-gap p-type thermoelectric material based on quaternary chalcogenides of Cu2ZnSnQ4 (Q=S,Se)

2009 ◽  
Vol 94 (20) ◽  
pp. 202103 ◽  
Author(s):  
Min-Ling Liu ◽  
Fu-Qiang Huang ◽  
Li-Dong Chen ◽  
I-Wei Chen
Keyword(s):  
Band Gap ◽  
Thermoelectric Material ◽  
Wide Band ◽  
Wide Band Gap ◽  
P Type

Nonspectroscopic approach to the determination of the chemical potential and band-gap renormalization in quantum wells

1992 ◽  
Vol 45 (15) ◽  
pp. 8535-8541 ◽  
Author(s):  
E. H. Böttcher ◽  
N. Kirstaedter ◽  
M. Grundmann ◽  
D. Bimberg ◽  
R. Zimmermann ◽  
...  
Keyword(s):  
Quantum Wells ◽  
Band Gap ◽  
Chemical Potential

scholarly journals High thermoelectric performance of p-BiSbTe compounds prepared by ultra-fast thermally induced reaction

2017 ◽  
Vol 10 (12) ◽  
pp. 2638-2652 ◽  
Author(s):  
Gang Zheng ◽  
Xianli Su ◽  
Hongyao Xie ◽  
Yuejiao Shu ◽  
Tao Liang ◽  
...  
Keyword(s):  
Temperature Gradient ◽  
Thermoelectric Material ◽  
Conversion Efficiency ◽  
High Performance ◽  
Thermoelectric Performance ◽  
Thermally Induced ◽  
Induced Reaction

High performance Bi2Te3-based thermoelectric material and modules with a conversion efficiency of 5.2% under a temperature gradient of 250 K were synthesized by TIFS.

Engineering difference of band structure between mirror symmetrical adsorption and antisymmetrical adsorption of the identical group on a graphene sheet

2019 ◽  
Vol 85 (3) ◽  
pp. 30101
Author(s):  
Xinyue Zhang ◽  
Qingsong Huang
Keyword(s):  
Band Structure ◽  
Electric Field ◽  
Band Gap ◽  
Graphene Sheet ◽  
Functional Groups ◽  
Mirror Symmetry ◽  
Dominant Factor ◽  
Bonding State ◽  
Adsorption Sites ◽  
Continuous Tuning

Symmetry of adsorption site is the key to control the graphene band gap. When the adsorption sites change from mirror-symmetry adsorption (MSA) to mirror antisymmetric adsorption (MAA) position, the bandgap change (BC) exhibits two opposite tendencies. Therefore, a standard was developed to determine the type of band gap modification of graphene. When BC is negative, the bonding state between the adsorbent and graphene was the dominant factor. When BC is positive, the built-in electric field becomes dominated. Continuous tuning of the band gap can be achieved by adsorbing the appropriate functional groups. Our findings set the standard for determining the type of band gap modification and open the way for controllable adjustment of graphene band gap.

First-principles calculations and high thermoelectric performance of La–Nb doped SrTiO3 ceramics

2019 ◽  
Vol 7 (1) ◽  
pp. 236-247 ◽  
Author(s):  
Yan Li ◽  
Qing-Yu Hou ◽  
Xiao-Huan Wang ◽  
Hui-Jun Kang ◽  
Xinba Yaer ◽  
...  
Keyword(s):  
High Temperature ◽  
Thermoelectric Material ◽  
First Principles ◽  
Waste Heat ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
High Temperature Application ◽  
Temperature Application ◽  
Electrical Generation ◽  
Srtio3 Ceramics

SrTiO3 is a promising thermoelectric material for high temperature application of waste heat electrical generation.

High thermoelectric performance from optimization of hole-doped CuInTe2

2016 ◽  
Vol 18 (8) ◽  
pp. 5925-5931 ◽  
Author(s):  
Gang Zhou ◽  
Dong Wang
Keyword(s):  
Thermoelectric Material ◽  
Thermoelectric Performance ◽  
P Type

p-Type CuInTe2 is predicted to be a promising thermoelectric material at medium temperatures by optimization of doping at the In-site.

Rutile Molecular Model and its EUC Determination by PM7

2014 ◽  
Vol 976 ◽  
pp. 260-264
Author(s):  
C.H. Rios-Reyes ◽  
Luis Humberto Mendoza Huizar ◽  
Juan Coreño-Alonso
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Chemical Potential ◽  
Molecular Model ◽  
Theoretical Calculations ◽  
Chemical Reactivity ◽  
Total Hardness ◽  
Physical Parameters ◽  
Reactivity Descriptors ◽  
Cluster Properties

Rutile surface has been modeled in order to study its electronic properties as well as to determine its surface chemical reactivity. There have been constructed 10 different rutile structures, from a 6 atoms cluster (for the smallest) to a 356 atoms cluster (for the biggest). It was calculated for each cluster some physical parameters which are related to the electronic properties, such as work function, band gap, and density of states (DOS), in order to analyze the tendency of the cluster properties with the increase of atoms. From the data obtained, it was determined the Electronic Unit Cell (EUC), which refers to the modeled structure for what the electronic and reactivity properties of the system does no change, from clusters with different number of atoms. From the rutile EUC cluster it was determined its band gap with a value of 3.28 eV, which agreed with the experimental value of 3.0-3.1 eV. Furthermore, it was performed a reactivity surface study, which comprised the analysis of reactivity descriptors such as ionization potential, electronic affinity, total hardness, electronic chemical potential, electrophilicity and electronegativity. All theoretical calculations were performed using the semiempirical PM7 included in the 2012 version of MOPAC and the surfaces were modeled from crystallographic data.

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