Tunable donor and acceptor impurity states in a WSe2 monolayer by adsorption of common gas molecules

RSC Advances ◽  
2016 ◽  
Vol 6 (86) ◽  
pp. 82793-82800 ◽  
Author(s):  
Tianxing Wang ◽  
Rumeng Zhao ◽  
Xu Zhao ◽  
Yipeng An ◽  
Xianqi Dai ◽  
...  
Keyword(s):  
Gas Sensor ◽  
First Principle ◽  
Acceptor Impurity ◽  
Impurity States ◽  
First Principle Calculations ◽  
Donor And Acceptor ◽  
Gas Molecules

A gas sensor of common gas molecules, such as CO, H2O, NH3, O2, NO and NO2 on a WSe2 monolayer is investigated systematically by using first-principle calculations.

scholarly journals Inorganic molecule (O2, NO) adsorption on nitrogen- and phosphorus-doped MoS2 monolayer using first principle calculations

RSC Advances ◽  
2018 ◽  
Vol 8 (67) ◽  
pp. 38656-38666 ◽  
Author(s):  
Hafiz Ghulam Abbas ◽  
Tekalign Terfa Debela ◽  
Sajjad Hussain ◽  
Iftikhar Hussain
Keyword(s):  
Systematic Study ◽  
First Principle ◽  
No Adsorption ◽  
Nitrogen And Phosphorus ◽  
Inorganic Molecule ◽  
First Principle Calculations ◽  
Mos2 Monolayer ◽  
Adsorption Behaviors ◽  
Gas Molecules ◽  
Phosphorus Doped

We performed a systematic study of the adsorption behaviors of O2 and NO gas molecules on pristine MoS2, N-doped, and P-doped MoS2 monolayers via first principle calculations.

scholarly journals Quantum interference effects in biphenyl dithiol for gas detection

RSC Advances ◽  
2016 ◽  
Vol 6 (64) ◽  
pp. 59299-59304 ◽  
Author(s):  
Jariyanee Prasongkit ◽  
Alexandre R. Rocha
Keyword(s):  
Gas Sensor ◽  
Quantum Interference ◽  
Gas Detection ◽  
First Principle ◽  
Interference Effects ◽  
Gas Molecules ◽  
Co Gas

Biphenyl dithiol (BPDT) was examined for the detection of NO, NO2, NH3 and CO gas molecules using the first-principle methods. The quantum interference effects were observed in the transmission, revealing the application of BPDT as a gas sensor.

scholarly journals Toxic Gases on β12 Borophene: the Selective Adsorption

2020 ◽  
Vol 36 (2) ◽  
Author(s):  
Ta Thi Luong ◽  
Pham Trong Lam ◽  
Dinh Van An
Keyword(s):  
Selective Adsorption ◽  
Electronic Devices ◽  
First Principle ◽  
First Principle Calculations ◽  
Toxic Gases ◽  
Charge Analysis ◽  
Gas Molecules ◽  
Selective Adsorbent ◽  
And Diffusion ◽  
Bader Charge Analysis

Borophene, a new member of the 2D material family, was proven theoretically and empirically in many recent studies that it has a unique structure and promising properties applied in batteries and electronic devices. In this work, the adsorbability of β12 – borophene towards some main poisonous gases was investigated. Herein, first-principle calculations were employed to obtain the adsorption configurations, adsorption energy of CO, NO, CO2, NH3, and NO2 on b12 – borophene by using three van der Waals correlation functionals: revPBE-vdW, optPBE-vdW, and vdW-DF2. Also, the most stable configurations and diffusion possibilities of the gas molecules on the surface of b12 – borophene were determined visually by using Computational DFT-based Nanoscope. The nature of bonding and interaction between gas molecules and b12 – borophene were disclosed by using the density of states analysis and Bader charge analysis. Remarkably, borophene exhibits as a highly selective adsorbent when having great interactions with NOx gases outweigh the others.

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.

Sensing Performance of SO₂, SO₃ and NO₂ Gas Molecules on 2D Pentagonal PdSe₂: A First-Principle Study

2021 ◽  
Vol 42 (4) ◽  
pp. 573-576
Author(s):  
Xinyan Xia ◽  
Shiying Guo ◽  
Lili Xu ◽  
Tingting Guo ◽  
Zhenhua Wu ◽  
...  
Keyword(s):  
First Principle ◽  
Gas Molecules ◽  
Sensing Performance

scholarly journals Quantitative Evaluations of Hydrogen Diffusivity in V-X (X = Cr, Al, Pd) Alloy Membranes Based on Hydrogen Chemical Potential

Membranes ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 67
Author(s):  
Asuka Suzuki ◽  
Hiroshi Yukawa
Keyword(s):  
Nearest Neighbor ◽  
Chemical Potential ◽  
Hydrogen Permeability ◽  
First Principle ◽  
Hydrogen Diffusivity ◽  
Hydrogen Atoms ◽  
First Principle Calculations ◽  
Blocking Effects ◽  
Pd Alloy ◽  
Quantitative Evaluations

Vanadium (V) has higher hydrogen permeability than Pd-based alloy membranes but exhibits poor resistance to hydrogen-induced embrittlement. The alloy elements are added to reduce hydrogen solubility and prevent hydrogen-induced embrittlement. To enhance hydrogen permeability, the alloy elements which improve hydrogen diffusivity in V are more suitable. In the present study, hydrogen diffusivity in V-Cr, V-Al, and V-Pd alloy membranes was investigated in view of the hydrogen chemical potential and compared with the previously reported results of V-Fe alloy membranes. The additions of Cr and Fe to V improved the mobility of hydrogen atoms. In contrast, those of Al and Pd decreased hydrogen diffusivity. The first principle calculations revealed that the hydrogen atoms cannot occupy the first-nearest neighbor T sites (T1 sites) of Al and Pd in the V crystal lattice. These blocking effects will be a dominant contributor to decreasing hydrogen diffusivity by the additions of Al and Pd. For V-based alloy membranes, Fe and Cr are more suitable alloy elements compared with Al and Pd in view of hydrogen diffusivity.

scholarly journals Growth of sillenite Bi12FeO20 single crystals: structural, thermal, optical, photocatalytic features and first principle calculations

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Durga Sankar Vavilapalli ◽  
Ambrose A. Melvin ◽  
F. Bellarmine ◽  
Ramanjaneyulu Mannam ◽  
Srihari Velaga ◽  
...  
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Photoelectron Spectroscopy ◽  
Diffraction Method ◽  
Lattice Parameter ◽  
First Principle ◽  
X Ray Diffraction ◽  
X Ray ◽  
First Principle Calculations ◽  
Photodegradation Efficiency

AbstractIdeal sillenite type Bi12FeO20 (BFO) micron sized single crystals have been successfully grown via inexpensive hydrothermal method. The refined single crystal X-ray diffraction data reveals cubic Bi12FeO20 structure with single crystal parameters. Occurrence of rare Fe4+ state is identified via X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS). The lattice parameter (a) and corresponding molar volume (Vm) of Bi12FeO20 have been measured in the temperature range of 30–700 °C by the X-ray diffraction method. The thermal expansion coefficient (α) 3.93 × 10–5 K−1 was calculated from the measured values of the parameters. Electronic structure and density of states are investigated by first principle calculations. Photoelectrochemical measurements on single crystals with bandgap of 2 eV reveal significant photo response. The photoactivity of as grown crystals were further investigated by degrading organic effluents such as Methylene blue (MB) and Congo red (CR) under natural sunlight. BFO showed photodegradation efficiency about 74.23% and 32.10% for degrading MB and CR respectively. Interesting morphology and microstructure of pointed spearhead like BFO crystals provide a new insight in designing and synthesizing multifunctional single crystals.

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