First-principle studies on the metal/semiconductor properties and strain-tuned electronic structures of SnP3 monolayer

2022 ◽  
Vol 203 ◽  
pp. 111047
Author(s):  
Yixi Tang ◽  
Wenzhe Zhou ◽  
Bei Zhang ◽  
Haiming Duan ◽  
Fangping Ouyang
Keyword(s):  
Electronic Structures ◽  
First Principle ◽  
Semiconductor Properties

A theoretical simulation of small-molecules sensing on an S-vacancy SnS2 monolayer

2017 ◽  
Vol 19 (16) ◽  
pp. 10470-10480 ◽  
Author(s):  
Rumeng Zhao ◽  
Tianxing Wang ◽  
Mingyu Zhao ◽  
Congxin Xia ◽  
Xu Zhao ◽  
...  
Keyword(s):  
Small Molecules ◽  
Electronic Structures ◽  
Atomistic Simulations ◽  
First Principle ◽  
Theoretical Simulation ◽  
Gas Molecules

Using first-principle atomistic simulations, we focused on the electronic structures of small gas molecules (CO, H2O, NH3, NO, and NO2) adsorbed on the S-vacancy SnS2 monolayer.

scholarly journals Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti2CoSi: First-Principle Calculations

2018 ◽  
Vol 8 (11) ◽  
pp. 2200 ◽  
Author(s):  
Yu Feng ◽  
Zhou Cui ◽  
Ming-sheng Wei ◽  
Bo Wu ◽  
Sikander Azam
Keyword(s):  
Magnetic Moment ◽  
Electronic Structures ◽  
Magnetic Moments ◽  
Total Magnetic Moment ◽  
First Principle ◽  
Half Metallic ◽  
Heusler Compound ◽  
First Principle Calculations ◽  
Metallic Ferromagnet

Employing first-principle calculations, we investigated the influence of the impurity, Fe atom, on magnetism and electronic structures of Heusler compound Ti2CoSi, which is a spin gapless semiconductor (SGS). When the impurity, Fe atom, intervened, Ti2CoSi lost its SGS property. As TiA atoms (which locate at (0, 0, 0) site) are completely occupied by Fe, the compound converts to half-metallic ferromagnet (HMF) TiFeCoSi. During this SGS→HMF transition, the total magnetic moment linearly decreases as Fe concentration increases, following the Slate–Pauling rule well. When all Co atoms are substituted by Fe, the compound converts to nonmagnetic semiconductor Fe2TiSi. During this HMF→nonmagnetic semiconductor transition, when Fe concentration y ranges from y = 0.125 to y = 0.625, the magnetic moment of Fe atom is positive and linearly decreases, while those of impurity Fe and TiB (which locate at (0.25, 0.25, 0.25) site) are negative and linearly increase. When the impurity Fe concentration reaches up to y = 1, the magnetic moments of Ti, Fe, and Si return to zero, and the compound is a nonmagnetic semiconductor.

scholarly journals Electronic Structures of Silicene Doped with Galium: First Principle study

2015 ◽  
Vol 30 ◽  
pp. 03003
Author(s):  
Mauludi Ariesto Pamungkas ◽  
Wafa Maftuhin
Keyword(s):  
Electronic Structures ◽  
First Principle

scholarly journals Electronic Structure and Optical Properties of Co and Fe Doped ZnO

2016 ◽  
Vol 43 ◽  
pp. 23-28 ◽  
Author(s):  
Chun Ping Li ◽  
Ge Gao ◽  
Xin Chen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Functional Theory ◽  
Doped Zno ◽  
Pseudo Potential ◽  
Co Doped

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

scholarly journals First-principle study of structure stability and electronic structures of graphyne derivatives

2017 ◽  
Vol 66 (10) ◽  
pp. 107102
Author(s):  
Chen Xian ◽  
Cheng Mei-Juan ◽  
Wu Shun-Qing ◽  
Zhu Zi-Zhong
Keyword(s):  
Electronic Structures ◽  
Structure Stability ◽  
First Principle

First-principle calculations of electronic structures and polar properties of (κ,ε)-Ga2O3

2018 ◽  
Vol 11 (6) ◽  
pp. 061101 ◽  
Author(s):  
Juyeong Kim ◽  
Daisuke Tahara ◽  
Yoshino Miura ◽  
Bog G. Kim
Keyword(s):  
Electronic Structures ◽  
First Principle ◽  
First Principle Calculations

The electronic structures and ferromagnetism of Fe-doped GaSb: The first-principle calculation study

2017 ◽  
Vol 521 ◽  
pp. 371-375 ◽  
Author(s):  
Xue-ling Lin ◽  
Cao-ping Niu ◽  
Feng-chun Pan ◽  
Huan-ming Chen ◽  
Xu-ming Wang
Keyword(s):  
Electronic Structures ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

The Electronic Structures and Magnetic Properties of Un-doped In2O3: the First-Principle Calculation

2016 ◽  
Vol 29 (6) ◽  
pp. 1533-1537 ◽  
Author(s):  
Xue-ling Lin ◽  
Zhi-peng Chen ◽  
Hua Gao ◽  
Feng-chun Pan ◽  
Xu-ming Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structures ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

scholarly journals Tuning Electronic Structures of BN and C Double-Wall Hetero-Nanotubes

2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
Xueran Liu ◽  
Meijun Han ◽  
Xinjiang Zhang ◽  
Haijun Hou ◽  
Shaoping Pang ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Electric Field ◽  
Electronic Structures ◽  
Density Functional ◽  
Transverse Electric ◽  
First Principle ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Double Wall

First principle calculations based on density functional theory with the generalized gradient approximation were carried out to investigate the energetic and electronic properties of carbon and boron nitride double-wall hetero-nanotubes (C/BN-DWHNTs) with different chirality and size, including an armchair (n,n) carbon nanotube (CNT) enclosed in (m,m) boron nitride nanotube (BNNT) and a zigzag (n, 0) CNT enclosed in (m, 0) BNNT. The electronic structure of these DWHNTs under a transverse electric field was also investigated. The ability to tune the band gap with changing the intertube distance (di) and imposing an external electric field (F) of zigzag DWHNTs provides the possibility for future electronic and electrooptic nanodevice applications.

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