Investigation of energy band alignments and interfacial properties of rutile NMO2/TiO2 (NM = Ru, Rh, Os, and Ir) by first-principles calculations

2017 ◽  
Vol 19 (43) ◽  
pp. 29583-29593 ◽  
Author(s):  
Chen Yang ◽  
Zong-Yan Zhao
Keyword(s):  
Electron Transfer ◽  
Electric Field ◽  
Dft Calculations ◽  
First Principles ◽  
Energy Band ◽  
Internal Electric Field ◽  
First Principles Calculations ◽  
Band Bending ◽  
Efficient Separation ◽  
Band Alignments

By using DFT calculations, NMO2/TiO2 hetero-structures show upward band bending, forming an electron depletion layer. The strong internal electric field generated by interfacial electron transfer leads to an efficient separation of photo-generated carriers.

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

Variable Angle of Incidence Spectroscopic Ellipsometric Measurement of the Franz-Keloysh Effect in Modfet Structures

1986 ◽  
Vol 77 ◽  
Author(s):  
P. G. Snyder ◽  
J. E. Oh ◽  
J. A. Woollam
Keyword(s):  
Electric Field ◽  
Bandgap Energy ◽  
Model Parameters ◽  
Angle Of Incidence ◽  
Internal Electric Field ◽  
Ellipsometric Measurement ◽  
Band Bending ◽  
Variable Angle ◽  
Two Samples ◽  
Franz Keldysh Effect

ABSTRACTIt has been shown recently that variable angle of incidence spectroscopie ellipsometry (VASE) is a sensitive technique for determining semiconductor multilayer model parameters, e.g. layer thicknesses and ternary compositions. In this paper we show that VASE is, in addition, sensitive to the Franz-Keldysh effect induced by band bending in the barrier layer of a GaAs-AlGaAs-GaAs (MODFET) structure. VASE measurements differ from electro-reflectance and photoreflectance, in that the internal heterojunction region electric field is directly probed, without the application of a modulating field. The Franz-Keldysh effect appears in the VASE spectra near the AlGaAs bandgap energy. Data for two samples, with different doping profiles, are quantitatively modeled to determine the internal electric field amplitudes.

Strain engineering and electric field tunable of the electronic properties of two-dimensional ZnGeN2 monolayer

2021 ◽  
Author(s):  
Thi Nga Do ◽  
Son-Tung Nguyen ◽  
Khang Pham
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Structural And Electronic Properties

In this work, by means of the first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strains and electric...

Electric field modulation in the auxetic effect of BP-analog monolayer As and Sb by first-principles calculations

2020 ◽  
Vol 22 (16) ◽  
pp. 8739-8744
Author(s):  
Ximing Rong ◽  
Yu Li ◽  
Sun Han ◽  
Peijiang Cao ◽  
Yuxiang Zeng ◽  
...  
Keyword(s):  
Electric Field ◽  
First Principles ◽  
First Principles Calculations ◽  
Field Modulation

Tunable auxetic properties of BP-analog monolayer As and Sb via electric field modulation.

Two-dimensional layered Janus-In2SeTe/C2N van der Waals heterostructures for photocatalysis and photovoltaics: first-principles calculations

2020 ◽  
Vol 44 (37) ◽  
pp. 16092-16100
Author(s):  
Xiao-Hua Li ◽  
Bao-Ji Wang ◽  
Hui Li ◽  
Xue-Feng Yang ◽  
Rui-Qi Zhao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Sustainable Energy ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Potential Applications

Through DFT calculations, Janus-In2SeTe/C2N heterostructures are found to have great potential applications in the fields of clean and sustainable energy.

scholarly journals Dissociative adsorption of O2 on negatively charged nitrogen-doped single-walled carbon nanotubes: first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 84155-84163 ◽  
Author(s):  
Divya Srivastava ◽  
Kari Laasonen
Keyword(s):  
Carbon Nanotubes ◽  
Dft Calculations ◽  
First Principles ◽  
Single Walled Carbon Nanotubes ◽  
Dissociative Adsorption ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Single Walled Carbon ◽  
Additional Charges ◽  
Walled Carbon Nanotubes

Spin unrestricted DFT calculations have been used to study the molecular and dissociative adsorption of O2 on achiral substitutional nitrogen-doped single-walled carbon nanotubes with and without additional charges.

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