scholarly journals Strain Engineered Band Gaps and Electronic Properties in PbPdO2 and PbPd0.75Co0.25O2 Slabs

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 2002
Author(s):  
Yanmin Yang ◽  
Kehua Zhong ◽  
Guigui Xu ◽  
Jian-Min Zhang ◽  
Zhigao Huang
Keyword(s):  
Electronic Structure ◽  
Carrier Concentration ◽  
First Principles ◽  
Bond Angle ◽  
Charge Carrier Concentration ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Potential Mechanism ◽  
Plane Anisotropy ◽  
External Strain

Electronic structure and corresponding electrical properties of PbPdO2 and PbPd0.75Co0.25O2 ultrathin slabs with (002) preferred orientation were systematically investigated using first-principles calculations. The calculated results revealed the strain induced evidently the changes of band structure and carrier concentration in both slabs. It was also found that PbPdO2 and PbPd0.75Co0.25O2 ultrathin slabs exhibited evident differences in the external strain dependence of the band gap and charge carrier concentration, which was strongly dependent on bond angle and bond length induced by in-plane anisotropy strain. Interestingly, the carrier concentration of the PbPd0.75Co0.25O2 slab could increase up to 5–6 orders of magnitude with the help of external strain, which could explain the potential mechanism behind the observed colossal strain-induced electrical behaviors. This work demonstrated that the influence of the doping effect in the case of PbPdO2 could be a potentially fruitful approach for the development of promising piezoresistive materials.

Poisson’s ratio in the all-inorganic perovskite monolayers

2020 ◽  
pp. 2150002
Author(s):  
Kaijun Liu ◽  
Weihao Zeng ◽  
Danyang Liu ◽  
Ruge Quhe
Keyword(s):  
Bond Length ◽  
First Principles ◽  
Poisson’S Ratio ◽  
Rotation Angle ◽  
Bond Angle ◽  
Poisson's Ratio ◽  
First Principles Calculations ◽  
Plane Anisotropy ◽  
Poisson's Ratios ◽  
Poisson’S Ratios

Poisson’s ratios of two-dimensional (2D) all-inorganic perovskites Cs2PbX4 (X = Cl, Br, I) have been calculated by the first-principles calculations. The contribution of each geometric parameter (bond length [Formula: see text], bond angle [Formula: see text], rotation angle [Formula: see text], and tilt angle [Formula: see text]) to Poisson’s ratio is obtained analytically. Through a comprehensive analysis of the geometric deformations of the perovskite under the uniaxial strain, we find that Poisson’s ratios of the perovskites are sensitive to the change of the bond length [Formula: see text] and the bond angle [Formula: see text]. In addition, the value of the bond angle [Formula: see text] in the strain-free structure mainly determines the high in-plane anisotropy of Poisson’s ratios in Cs2PbX4.

Quantum phase transitions in interfacing two gapped systems of ordinary fermions driven by external strain and atomic adsorption

2015 ◽  
Vol 17 (27) ◽  
pp. 18178-18184 ◽  
Author(s):  
Li Chen ◽  
Kai Chang ◽  
X. G. Zheng ◽  
S. H. Ji ◽  
D. C. Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Phase Transitions ◽  
First Principles ◽  
Quantum Phase Transitions ◽  
Quantum Phase ◽  
First Principles Calculations ◽  
Interface Polarization ◽  
Atomic Adsorption ◽  
External Strain

We study how the electronic structure of a single bilayer Bi on a single quintuple layer Bi2Se3 (Bi2Te3) changes with interface polarization, strain and H adsorption using first-principles calculations.

Electronic structure and optical properties of anion-doped monoclinic NaTaO3 by first-principles calculations

2020 ◽  
Vol 98 (3) ◽  
pp. 233-238 ◽  
Author(s):  
Ji Zhang ◽  
Deming Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Function Theory ◽  
Density Function Theory ◽  
Band Gaps ◽  
Visible Range ◽  
First Principles Calculations ◽  
Substitutional Doping ◽  
Co Doped

First-principles density function theory calculations have been performed on the electronic structure and optical properties of mono-doped and co-doped monoclinic NaTaO3 systems. Doping of certain nonmetal ions (N, C, S, and P) and certain co-dopant pairs (C–N, S–N, P–N, and S–P) is investigated. Our calculations show that substitutional doping of C at a Na site, N at an O site, S at a Na site, and P at a Ta site require smaller formation energy based on the optimized structures of doped NaTaO3. In the case of mono-doped NaTaO3, the results indicate that the band gaps were all narrowed resulting in redshift of the absorption edge. However, for C–N, S–N, P–N, and S–P co-doped systems, though the band gap broadened, the appearance of mid-gap and movement of conduction band minimum (CBM) to Fermi energy led to absorption in the visible range. On the basis of the calculated results on nonmetal doped NaTaO3, we theoretically predicted that mono-doped NaTaO3 is more suitable for photocatalysts of water splitting.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations

2020 ◽  
Vol 77 (7) ◽  
pp. 587-591
Author(s):  
Rundong Liang ◽  
Xiuwen Zhao ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Xiaobo Yuan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Mn Doped

The electronic structure of defect chalcopyrite CdGa2Se4 as determined from first principles calculations and X-ray spectroscopy studies

2015 ◽  
Vol 56 (3) ◽  
pp. 492-496 ◽  
Author(s):  
A. A. Lavrentyev ◽  
B. V. Gabrelian ◽  
P. N. Shkumat ◽  
I. Ya. Nikiforov ◽  
O. V. Parasyuk ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray ◽  
Spectroscopy Studies
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