Journal ArticleDOI
Remarkably improved Curie temperature for two-dimensional CrI3 by gas molecular adsorption: a DFT study
TLDR
In this article, the electronic and magnetic properties of two-dimensional (2D) CrI3 adsorbed by gas molecules, CO, H 2, H2O and N2, were systematically calculated by means of first-principles simulation.Abstract:
Possessing long-range FM order and tunable interlayer magnetic coupling, extensive investigations of monolayered ferromagnetic chromium triiodide (CrI3) have been developed. In this work, by means of first-principles simulation, we systematically calculated the electronic and magnetic characteristic of two-dimensional (2D) CrI3 adsorbed by gas molecules, CO, H2, H2O and N2, which can provide theoretical guidance to modulate the desired properties of this layered material. The results show that the adsorption of those gas molecules can significantly enhance FM couplings of monolayer CrI3. In particular, the N2 adsorption can remarkably improve the Curie temperatures of the pristine CrI3 monolayer by about 2.6 times. We also hope that our findings can provide more interest around the recently studied 2D FM semiconductors.read more
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Journal Article
Black Phosphorus Field-effect Transistors
Likai Li,Yijun Yu,Guo Jun Ye,Q. Q. Ge,Xuedong Ou,Hua Wu,Donglai Feng,Xianhui Chen,Yuanbo Zhang +8 more
TL;DR: In this paper, a few-layer black phosphorus crystals with thickness down to a few nanometres are used to construct field effect transistors for nanoelectronic devices. But the performance of these materials is limited.
Journal ArticleDOI
Mechanical, electronic and optical properties of a novel B2P6 monolayer: ultrahigh carrier mobility and strong optical absorption.
TL;DR: In this article, the authors present a systematic investigation of the mechanical, electronic and optical properties of a B2P6 monolayer using first-principles calculations, and show that the B 2P6 has promising applications in photocatalytic and photovoltaic devices.
Journal ArticleDOI
Electronic and Optical Properties of Atomic-Scale Heterostructure Based on MXene and MN (M = Al, Ga): A DFT Investigation.
TL;DR: In this paper, the authors investigated the properties of the heterostructure constructed by Hf2CO2, AlN and GaN and provided theoretical guidance for the design of heterostructures for use as photocatalytic and photovoltaic devices.
Journal ArticleDOI
Tuning electronic, magnetic and catalytic behaviors of biphenylene network by atomic doping
TL;DR: In this article , a two-dimensional allotrope of carbon named biphenylene has been experimentally synthesized and first-principles calculations are preformed to investigate the electronic properties of biphenylon and the doping effect is also considered to tune its electronic, magnetic, and catalytic properties.
Journal ArticleDOI
Two-dimensional PtSe2/hBN vdW heterojunction as photoelectrocatalyst for the solar-driven oxygen evolution reaction: A first principles study
Xin Huang,Liang Xu,Liang Xu,Haotian Li,Shuaihao Tang,Zongle Ma,Jian Zeng,Feilong Xiong,Zhengquan Li,Ling-Ling Wang +9 more
TL;DR: In this article, the authors proposed a two-dimensional PtSe2/hBN heterojunction for water splitting and found that the structure possesses excellent carrier mobility and exhibits a great oxygen evolution reaction performance with a low overpotential of 0.76 eV.
References
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Journal ArticleDOI
The rise of graphene
TL;DR: Owing to its unusual electronic spectrum, graphene has led to the emergence of a new paradigm of 'relativistic' condensed-matter physics, where quantum relativistic phenomena can now be mimicked and tested in table-top experiments.
Journal ArticleDOI
Single-layer MoS2 transistors
TL;DR: Because monolayer MoS(2) has a direct bandgap, it can be used to construct interband tunnel FETs, which offer lower power consumption than classical transistors, and could also complement graphene in applications that require thin transparent semiconductors, such as optoelectronics and energy harvesting.
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Graphene-Based Ultracapacitors
TL;DR: CMG materials are made from 1-atom thick sheets of carbon, functionalized as needed, and here their performance in an ultracapacitor cell is demonstrated, illustrating the exciting potential for high performance, electrical energy storage devices based on this new class of carbon material.
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A fast and robust algorithm for Bader decomposition of charge density
TL;DR: In this article, an algorithm for decomposition of electronic charge density into atomic contributions is presented. But instead of explicitly finding and representing the dividing surfaces, which is a challenging task, the algorithm assigns each point on a regular (x,y,z) grid to one of the regions by following a steepest ascent path on the grid.
Journal ArticleDOI
Black phosphorus field-effect transistors
Likai Li,Yijun Yu,Guo Jun Ye,Q. Q. Ge,Xuedong Ou,Hua Wu,Donglai Feng,Xianhui Chen,Yuanbo Zhang +8 more
TL;DR: In this article, a few-layer black phosphorus crystals with thickness down to a few nanometres are used to construct field effect transistors for nanoelectronic devices. But the performance of these materials is limited.
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