scholarly journals Raman-scattering measurements and first-principles calculations of strain-induced phonon shifts in monolayer MoS2

2013 ◽  
Vol 87 (8) ◽  
Author(s):  
C. Rice ◽  
R. J. Young ◽  
R. Zan ◽  
U. Bangert ◽  
D. Wolverson ◽  
...  
Keyword(s):  
Raman Scattering ◽  
First Principles ◽  
First Principles Calculations ◽  
Monolayer Mos2 ◽  
Scattering Measurements

Evidence for Hydrogen Transport in Deuterated LiBH4 from Raman-Scattering Measurements and First-Principles Calculations

2010 ◽  
Vol 72 ◽  
pp. 150-157
Author(s):  
Andreas Borgschulte ◽  
Robin Gremaud ◽  
Aníbal Javier Ramírez-Cuesta ◽  
Keith Refson ◽  
Andreas Züttel
Keyword(s):  
Raman Scattering ◽  
First Principles ◽  
Hydrogen Transport ◽  
First Principles Calculations ◽  
Scattering Measurements

Band structure engineering of monolayer MoS2 on h-BN: first-principles calculations

2014 ◽  
Vol 47 (7) ◽  
pp. 075301 ◽  
Author(s):  
Zongyu Huang ◽  
Chaoyu He ◽  
Xiang Qi ◽  
Hong Yang ◽  
Wenliang Liu ◽  
...  
Keyword(s):  
Band Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Monolayer Mos2 ◽  
Structure Engineering

Cu9O2(SeO3)4Cl6 revisited: crystal structure, Raman scattering and first-principles calculations

2021 ◽  
pp. 162291
Author(s):  
K. Denisova ◽  
P. Lemmens ◽  
D Wulferding ◽  
P Berdonosov ◽  
V. Dolgikh ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Raman Scattering ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Anomalous vibrational modes in few layer WTe 2 revealed by polarized Raman scattering and first-principles calculations

2D Materials ◽  
2017 ◽  
Vol 4 (3) ◽  
pp. 035024 ◽  
Author(s):  
Yan Cao ◽  
Natalya Sheremetyeva ◽  
Liangbo Liang ◽  
Hui Yuan ◽  
Tingting Zhong ◽  
...  
Keyword(s):  
Raman Scattering ◽  
First Principles ◽  
Vibrational Modes ◽  
First Principles Calculations ◽  
Polarized Raman

Density functional theory calculations of NO molecule adsorption on monolayer MoS2 doped by Fe atom

2015 ◽  
Vol 29 (27) ◽  
pp. 1550160 ◽  
Author(s):  
Yanhua Wang ◽  
Xiaoyu Shang ◽  
Xiaowei Wang ◽  
Jianying Tong ◽  
Jingcheng Xu
Keyword(s):  
Density Functional Theory ◽  
Spin Polarization ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Monolayer Mos2 ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
No Absorption

Functionalization of [Formula: see text] monolayer doped by the transition-metal Fe adatom [Formula: see text]–[Formula: see text] and NO absorption on [Formula: see text]–[Formula: see text] has been investigated computationally using first-principles calculations based on the density functional theory. We found that the system of [Formula: see text]–[Formula: see text] remains a semiconductor, with spin polarization at the Fermi level. However, for the system with absorption of NO molecule on the surface of [Formula: see text]–[Formula: see text] monolayer, its spin polarization is turned over at the Femi level, which provides a promising material for spintronic sensors.

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