First-principles investigation of the structural and dynamical stability, electronic and thermal properties of two-dimensional Yn+1Cn (n =1, 2, and 3) MXenes

FlatChem ◽  
2021 ◽  
pp. 100328
Author(s):  
Amir Aliakbari ◽  
Peiman Amiri ◽  
Hamdollah Salehi
Keyword(s):  
Thermal Properties ◽  
First Principles ◽  
Dynamical Stability ◽  
Two Dimensional

scholarly journals First-principles study on the electrical and thermal properties of the semiconducting Sc3(CN)F2 MXene

RSC Advances ◽  
2018 ◽  
Vol 8 (40) ◽  
pp. 22452-22459 ◽  
Author(s):  
Kan Luo ◽  
Xian-Hu Zha ◽  
Yuhong Zhou ◽  
Zhansheng Guo ◽  
Cheng-Te Lin ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Thermal Properties ◽  
Dft Calculations ◽  
Specific Heat ◽  
Thermal Expansion Coefficient ◽  
First Principles ◽  
Two Dimensional ◽  
Nanoelectronic Devices ◽  
Low Thermal Expansion ◽  
High Carrier

The two-dimensional semiconducting Sc3(CN)F2 MXene presents relatively high carrier mobilities, specific heat and low thermal expansion coefficient from DFT calculations, and produces a good application prospect for nanoelectronic devices.

First-principles study of thermal properties of borophene

2016 ◽  
Vol 18 (22) ◽  
pp. 14927-14932 ◽  
Author(s):  
Hongyi Sun ◽  
Qingfang Li ◽  
X. G. Wan
Keyword(s):  
Thermal Properties ◽  
First Principles ◽  
Ultrahigh Vacuum ◽  
Single Element ◽  
Two Dimensional ◽  
Silver Surface ◽  
2D Material ◽  
First Principles Study

Very recently, a new single-element two-dimensional (2D) material borophene was successfully grown on a silver surface under pristine ultrahigh vacuum conditions which attracts tremendous interest.

First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor

2017 ◽  
Author(s):  
Lyudmyla Adamska ◽  
Sridhar Sadasivam ◽  
Jonathan J. Foley ◽  
Pierre Darancet ◽  
Sahar Sharifzadeh
Keyword(s):  
First Principles ◽  
Density Functional ◽  
State Of The Art ◽  
Transparent Electrode ◽  
Visible Range ◽  
Two Dimensional ◽  
Transparent Conductor ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Perturbation Theory

Two-dimensional boron is promising as a tunable monolayer metal for nano-optoelectronics. We study the optoelectronic properties of two likely allotropes of two-dimensional boron using first-principles density functional theory and many-body perturbation theory. We find that both systems are anisotropic metals, with strong energy- and thickness-dependent optical transparency and a weak (<1%) absorbance in the visible range. Additionally, using state-of-the-art methods for the description of the electron-phonon and electron-electron interactions, we show that the electrical conductivity is limited by electron-phonon interactions. Our results indicate that both structures are suitable as a transparent electrode.

Graphene and Graphene-Based Materials in Biomedical Applications

2019 ◽  
Vol 26 (38) ◽  
pp. 6834-6850 ◽  
Author(s):  
Mohammad Omaish Ansari ◽  
Kalamegam Gauthaman ◽  
Abdurahman Essa ◽  
Sidi A. Bencherif ◽  
Adnan Memic
Keyword(s):  
Tissue Engineering ◽  
Thermal Properties ◽  
Gene Delivery ◽  
Regenerative Medicine ◽  
Biomedical Research ◽  
Biomedical Applications ◽  
Biomedical Application ◽  
Two Dimensional ◽  
Drug And Gene Delivery ◽  
Biomedical Fields

: Nanobiotechnology has huge potential in the field of regenerative medicine. One of the main drivers has been the development of novel nanomaterials. One developing class of materials is graphene and its derivatives recognized for their novel properties present on the nanoscale. In particular, graphene and graphene-based nanomaterials have been shown to have excellent electrical, mechanical, optical and thermal properties. Due to these unique properties coupled with the ability to tune their biocompatibility, these nanomaterials have been propelled for various applications. Most recently, these two-dimensional nanomaterials have been widely recognized for their utility in biomedical research. In this review, a brief overview of the strategies to synthesize graphene and its derivatives are discussed. Next, the biocompatibility profile of these nanomaterials as a precursor to their biomedical application is reviewed. Finally, recent applications of graphene-based nanomaterials in various biomedical fields including tissue engineering, drug and gene delivery, biosensing and bioimaging as well as other biorelated studies are highlighted.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

scholarly journals Dipole-induced Ohmic contacts between monolayer Janus MoSSe and bulk metals

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Ning Zhao ◽  
Udo Schwingenschlögl
Keyword(s):  
First Principles ◽  
Ohmic Contacts ◽  
Electrode Materials ◽  
Electronic Device ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Fermi Level Pinning ◽  
Common Electrode ◽  
Two Sides ◽  
Metallic Electrodes

AbstractUtilizing a two-dimensional material in an electronic device as channel layer inevitably involves the formation of contacts with metallic electrodes. As these contacts can dramatically affect the behavior of the device, we study the electronic properties of monolayer Janus MoSSe in contact with different metallic electrodes by first-principles calculations, focusing on the differences in the characteristics of contacts with the two sides of MoSSe. In particular, we demonstrate that the Fermi level pinning is different for the two sides of MoSSe, with the magnitude resembling that of MoS2 or MoSe2, while both sides can form Ohmic contacts with common electrode materials without any further adaptation, which is an outstanding advantage over MoS2 and MoSe2.

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