scholarly journals Charge-carrier thermalization in bulk and monolayer CdTe from first principles

2021 ◽  
Vol 103 (12) ◽  
Author(s):  
Dinesh Yadav ◽  
Fabian Pauly ◽  
Maxim Trushin
Keyword(s):  
Charge Carrier ◽  
First Principles ◽  
Carrier Thermalization

scholarly journals When band convergence is not beneficial for thermoelectrics

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Junsoo Park ◽  
Maxwell Dylla ◽  
Yi Xia ◽  
Max Wood ◽  
G. Jeffrey Snyder ◽  
...  
Keyword(s):  
Charge Carrier ◽  
First Principles ◽  
Design Principle ◽  
Phonon Scattering ◽  
Charge Carrier Concentration ◽  
Deformation Potential ◽  
Interband Scattering ◽  
Improved Performance ◽  
Full Heusler ◽  
Electron Phonon Scattering

AbstractBand convergence is considered a clear benefit to thermoelectric performance because it increases the charge carrier concentration for a given Fermi level, which typically enhances charge conductivity while preserving the Seebeck coefficient. However, this advantage hinges on the assumption that interband scattering of carriers is weak or insignificant. With first-principles treatment of electron-phonon scattering in the CaMg2Sb2-CaZn2Sb2 Zintl system and full Heusler Sr2SbAu, we demonstrate that the benefit of band convergence can be intrinsically negated by interband scattering depending on the manner in which bands converge. In the Zintl alloy, band convergence does not improve weighted mobility or the density-of-states effective mass. We trace the underlying reason to the fact that the bands converge at a one k-point, which induces strong interband scattering of both the deformation-potential and the polar-optical kinds. The case contrasts with band convergence at distant k-points (as in the full Heusler), which better preserves the single-band scattering behavior thereby successfully leading to improved performance. Therefore, we suggest that band convergence as thermoelectric design principle is best suited to cases in which it occurs at distant k-points.

The Unique Carrier Mobility of Monolayer Janus MoSSe Nanoribbons: A First-Principles Study

2021 ◽  
Author(s):  
Wenjin Yin ◽  
Yu Liu ◽  
Bo Wen ◽  
Xi-Bo Li ◽  
Yi-Feng Chai ◽  
...  
Keyword(s):  
Charge Carrier ◽  
Transport Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Carrier Mobility ◽  
Charge Carrier Mobility ◽  
Semiconductor Materials ◽  
Nanoscale Devices ◽  
First Principles Study ◽  
Determining Factor

Charge-carrier mobility is a determining factor for the transport properties of semiconductor materials, and strongly related to the opto-electronics performance of nanoscale devices. Here, we investigate the electronic properties and...

scholarly journals Charge carrier thermalization in organic diodes

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
N. J. van der Kaap ◽  
L. J. A. Koster
Keyword(s):  
Charge Carrier ◽  
Organic Diodes ◽  
Carrier Thermalization

scholarly journals First principles analysis of the CDW instability of single-layer 1 T -TiSe 2 and its evolution with charge carrier density

2D Materials ◽  
2018 ◽  
Vol 5 (2) ◽  
pp. 025024 ◽  
Author(s):  
Bogdan Guster ◽  
Enric Canadell ◽  
Miguel Pruneda ◽  
Pablo Ordejón
Keyword(s):  
Charge Carrier ◽  
First Principles ◽  
Carrier Density ◽  
Single Layer ◽  
Charge Carrier Density

Widely tunable and anisotropic charge carrier mobility in monolayer tin(ii) selenide using biaxial strain: a first-principles study

2017 ◽  
Vol 5 (5) ◽  
pp. 1247-1254 ◽  
Author(s):  
Mei Zhou ◽  
Xiaobin Chen ◽  
Menglei Li ◽  
Aijun Du
Keyword(s):  
Charge Carrier ◽  
Transport Properties ◽  
First Principles ◽  
Carrier Mobility ◽  
Compressive Strain ◽  
Charge Carrier Mobility ◽  
Biaxial Strain ◽  
First Principles Study ◽  
Biaxial Tensile

Our first-principles study demonstrate that biaxial tensile/compressive strain is vital in manipulating transport properties of monolayer SnSe.

scholarly journals Native point defects in CuIn1−xGaxSe2: hybrid density functional calculations predict the origin of p- and n-type conductivity

2014 ◽  
Vol 16 (40) ◽  
pp. 22299-22308 ◽  
Author(s):  
J. Bekaert ◽  
R. Saniz ◽  
B. Partoens ◽  
D. Lamoen
Keyword(s):  
Charge Carrier ◽  
Point Defects ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
First Principles Calculations ◽  
Photoluminescence Spectra ◽  
Type Conductivity ◽  
Native Point Defects ◽  
Hybrid Density Functional

Starting from first-principles calculations, many experimental observations such as photoluminescence spectra, charge carrier densities and freeze-out can be explained.

Experimental and first-principles studies of BiVO4/BiV1-xMnxO4-y n-n+ homojunction for efficient charge carrier separation in sunlight induced water splitting

2018 ◽  
Vol 43 (33) ◽  
pp. 15815-15822 ◽  
Author(s):  
Anupam Srivastav ◽  
Pawan Kumar ◽  
Anuradha Verma ◽  
York R. Smith ◽  
Vibha Rani Satsangi ◽  
...  
Keyword(s):  
Charge Carrier ◽  
Water Splitting ◽  
First Principles ◽  
Efficient Charge ◽  
Carrier Separation
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