First-principles calculations combined with experiments to study the gas-sensing performance of Zn-substituted SnS

2020 ◽  
Vol 22 (31) ◽  
pp. 17513-17522
Author(s):  
Yuxiang Qin ◽  
Peilun Qiu ◽  
Yinan Bai
Keyword(s):  
First Principles ◽  
Gas Sensing ◽  
Group Iv ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Dimensional Group ◽  
Sensing Applications ◽  
Sensing Performance

Two-dimensional group-IV monochalcogenides MX (M = Ge, and Sn; X = S, and Se) are explored for theirpotential in gas-sensing applications.

Semiconducting two-dimensional group VA–VA haeckelite compounds with superior carrier mobility

2020 ◽  
Vol 22 (21) ◽  
pp. 12260-12266
Author(s):  
Xin-Yue Lin ◽  
Fan-Shun Meng ◽  
Qi-Chao Liu ◽  
Qi Xue ◽  
Hui Zhang
Keyword(s):  
First Principles ◽  
Carrier Mobility ◽  
Single Layer ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Dimensional Group ◽  
Binary Group

A series of two-dimensional (2D) single-layer binary group VA–VA crystals, where VA represents P, As, Sb and Bi, are explored by the first-principles calculations.

scholarly journals First-Principles Calculations of Angular and Strain Dependence on Effective Masses of Two-Dimensional Phosphorene Analogues (Monolayer α-Phase Group-IV Monochalcogenides MX)

Molecules ◽  
2019 ◽  
Vol 24 (3) ◽  
pp. 639 ◽  
Author(s):  
Yuanfeng Xu ◽  
Ke Xu ◽  
Hao Zhang
Keyword(s):  
First Principles ◽  
Group Iv ◽  
Uniaxial Tensile ◽  
Anisotropy Ratio ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Orbital Contribution ◽  
Strain Dependence ◽  
Effective Masses ◽  
Black Phosphorene

Group IV monochalcogenides M X (M = Ge, Sn; X = S, Se)-semiconductor isostructure to black phosphorene-have recently emerged as promising two-dimensional materials for ultrathin-film photovoltaic applications owing to the fascinating electronic and optical properties. Herein, using first-principles calculations, we systematically investigate the orbital contribution electronic properties, angular and strain dependence on the carrier effective masses of monolayer M X . Based on analysis on the orbital-projected band structure, the VBMs are found to be dominantly contributed from the p z orbital of X atom, while the CBM is mainly dominated by p x or p y orbital of M atom. 2D SnS has the largest anisotropy ratio due to the lacking of s orbital contribution which increases the anisotropy. Moreover, the electron/hole effective masses along the x direction have the steeper tendency of increase under the uniaxial tensile strain compared to those along y direction.

Superior selectivity and sensitivity of blue phosphorus nanotubes in gas sensing applications

2017 ◽  
Vol 5 (22) ◽  
pp. 5365-5371 ◽  
Author(s):  
E. Montes ◽  
U. Schwingenschlögl
Keyword(s):  
First Principles ◽  
Gas Sensing ◽  
First Principles Calculations ◽  
Sensing Applications ◽  
Adsorption Of Co

On the basis of first principles calculations, we study the adsorption of CO, CO2, NH3, NO, and NO2 molecules on armchair and zigzag blue phosphorus nanotubes.

Quadruple-layers group-IV tellurides: Low thermal conductivity and high performance two-dimensional thermoelectric materials

2021 ◽  
Author(s):  
Qianglin Wei ◽  
Xueliang Zhu ◽  
Peng-Fei Liu ◽  
Yiyuan Wu ◽  
Jiangjiang Ma ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Performance ◽  
Group Iv ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Low Thermal Conductivity

Through first-principles calculations, we report the thermoelectric properties of two-dimensional (2D) hexagonal group-IV tellurides XTe (X= Ge, Sn and Pb), with quadruple layers (QL) in Te-X-X-Te stackting sequence, as promising...

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.

scholarly journals Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

Nanoscale ◽  
2021 ◽  
Author(s):  
Sergio Bravo ◽  
M. Pacheco ◽  
V. Nuñez ◽  
J. D. Correa ◽  
Leonor Chico
Keyword(s):  
First Principles ◽  
Optical Response ◽  
Symmetry Analysis ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Nodal Lines

A symmetry analysis combined with first-principles calculations of two-dimensional pentagonal materials (PdSeTe, PdSeS, InP5 and GeBi2) based on the Cairo tiling reveal nontrivial spin textures, nodal lines and Weyl points.

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