Extended anisotropic phonon dispersions and optical properties of two-dimensional ternary SnSSe

2021 ◽  
Author(s):  
Muhammad Usman ◽  
Muhammad Zahir ◽  
Ghulam Dastgeer ◽  
zawadzka Natalia ◽  
Yijie Niu ◽  
...  
Keyword(s):  
Optical Properties ◽  
High Resolution ◽  
Raman Scattering ◽  
Phonon Dispersion ◽  
First Principle ◽  
Two Dimensional ◽  
First Principle Calculations

The phonon dispersion and optical properties of mechanically exfoliated SnSSe are investigated with the aid of high resolution Raman scattering and photoluminescence (PL) spectroscopies along with first principle calculations. The...

The optical properties and carrier mobility in monolayer MH$_3$(M = Co, Rh and Ir)

2021 ◽  
Author(s):  
Yang Yang ◽  
Jimin Shang ◽  
Zijiong Li ◽  
Hong Yan Lu ◽  
Yandong Ma
Keyword(s):  
Optical Properties ◽  
Transition Metal ◽  
Electronic Structures ◽  
Carrier Mobility ◽  
Phonon Dispersion ◽  
Metal Hydrides ◽  
First Principle ◽  
Two Dimensional ◽  
First Principle Calculations ◽  
Transition Metal Hydrides

A new serial of two-dimensional transition metal hydrides MH$_3$ (M = Co, Rh, Ir) is investigated by first principle calculations. Electronic structures, phonon dispersion, optical absorptions, and carrier mobilities are...

scholarly journals A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides

2021 ◽  
Author(s):  
Muhammad Yar Khan ◽  
Yan Liu ◽  
Tao Wang ◽  
Hu Long ◽  
Miaogen Chen ◽  
...  
Keyword(s):  
Phonon Dispersion ◽  
Magnetic Ordering ◽  
Dimensional Structure ◽  
First Principle ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Potential Applications ◽  
External Strain

AbstractMonolayer MnCX3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered by applying uniaxial or biaxial strain. By tuning the strength of the external strain, the electronic bandgap and magnetic ordering of the compounds change and result in a phase transition from the half-metallic to the semiconducting phase. Furthermore, the vibrational and thermodynamic stability of the two-dimensional structure has been verified by calculating the phonon dispersion and molecular dynamics. Our study paves guidance for the potential applications of these two mono-layers in the future for spintronics and straintronics devices.

scholarly journals Graphene-like monolayer monoxides and monochlorides

2019 ◽  
Vol 116 (35) ◽  
pp. 17213-17218 ◽  
Author(s):  
Bingcheng Luo ◽  
Yuan Yao ◽  
Enke Tian ◽  
Hongzhou Song ◽  
Xiaohui Wang ◽  
...  
Keyword(s):  
Cadmium Selenide ◽  
Phonon Dispersion ◽  
First Principle ◽  
Two Dimensional ◽  
Imaginary Frequency ◽  
Scandium Nitride ◽  
First Principle Calculations ◽  
Electronic Delocalization ◽  
Two Dimensional Materials ◽  
High Dynamic

Two-dimensional monolayer materials, with thicknesses of up to several atoms, can be obtained from almost every layer-structured material. It is believed that the catalogs of known 2D materials are almost complete, with fewer new graphene-like materials being discovered. Here, we report 2D graphene-like monolayers from monoxides such as BeO, MgO, CaO, SrO, BaO, and rock-salt structured monochlorides such as LiCl, and NaCl using first-principle calculations. Two-dimensional materials containing d-orbital atoms such as HfO, CdO, and AgCl are predicted. Adopting the same strategy, 2D graphene-like monolayers from mononitrides such as scandium nitride (ScN) and monoselenides such as cadmium selenide (CdSe) are discovered. Stress engineering is found to help stabilize 2D monolayers, through canceling the imaginary frequency of phonon dispersion relation. These 2D monolayers show high dynamic, thermal, kinetic, and mechanic stabilities due to atomic hybridization, and electronic delocalization.

scholarly journals Optical properties of quaternary kesterite-type Cu2Zn(Sn1−xGex)S4 crystalline alloys: Raman scattering, photoluminescence and first-principle calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (72) ◽  
pp. 67756-67763 ◽  
Author(s):  
M. Ya. Valakh ◽  
A. P. Litvinchuk ◽  
V. M. Dzhagan ◽  
V. O. Yukhymchuk ◽  
Ye. O. Havryliuk ◽  
...  
Keyword(s):  
Optical Properties ◽  
Vibrational Spectrum ◽  
Raman Scattering ◽  
Single Crystals ◽  
Composition Range ◽  
Entire Composition Range ◽  
First Principle ◽  
First Principle Calculations

The transformation of the vibrational spectrum of Cu2Zn(Sn1−xGex)S4 single crystals over the entire composition range (0 ≤ x ≤ 1) is studied experimentally as well as theoretically.

Anisotropy optical properties of KSr2Nb5O15 lead-free ferroelectrics: First-principle calculations

2018 ◽  
Vol 122 ◽  
pp. 130-136 ◽  
Author(s):  
Qian Chen ◽  
Jie Xu ◽  
Shuyao Cao ◽  
Maosen Fu ◽  
Min Wang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Lead Free ◽  
First Principle ◽  
First Principle Calculations

First-principle calculations to investigate structural, electronic and optical properties of MgHfS3

2021 ◽  
Vol 273 ◽  
pp. 115405
Author(s):  
Rilwan O. Balogun ◽  
Muteeu A. Olopade ◽  
Olusola O. Oyebola ◽  
Adeyinka D. Adewoyin
Keyword(s):  
Optical Properties ◽  
First Principle ◽  
Electronic And Optical Properties ◽  
First Principle Calculations

The Effect of Organic Cation Dynamics on the Optical Properties in (PEA)2(MA)[Pb2I7] Perovskite Dimorphs

2021 ◽  
Author(s):  
Lekina Yulia ◽  
Sai Dintakurti ◽  
Benny Febriansyah ◽  
David George Bradley ◽  
Jiaxu Yan ◽  
...  
Keyword(s):  
Phase Transition ◽  
Optical Properties ◽  
Raman Scattering ◽  
Organic Cation ◽  
Two Dimensional ◽  
Lead Iodide ◽  
Temperature Dependent ◽  
Hybrid Perovskite

Two-dimensional (2D) phenylethyl ammonium (PEA+)-methyl ammonium (MA+) lead iodide ((PEA)2(MA)[Pb2I7]) hybrid perovskite exists as temperature-dependent dimorphs exhibiting an ill-defined phase transition occurring over 150 - 200 K range. Raman scattering,...

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