Formation of hybrid ABX3perovskite compounds for solar cell application: first-principles calculations of effective ionic radii and determination of tolerance factors

2017 ◽  
Vol 46 (11) ◽  
pp. 3500-3509 ◽  
Author(s):  
Markus Becker ◽  
Thorsten Klüner ◽  
Michael Wark
Keyword(s):  
Solar Cell ◽  
Charge Density ◽  
First Principles ◽  
First Principles Calculations ◽  
Stability Criteria ◽  
Ionic Radii ◽  
Solar Cell Application ◽  
Molecular Cations ◽  
Tolerance Factors

Stability criteria of potential ABX3perovskite compounds are calculated using charge-density dependent effective ionic radii of molecular cations.

Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations

2021 ◽  
Vol 104 (6) ◽  
Author(s):  
Matteo Rinaldi ◽  
Matous Mrovec ◽  
Manfred Fähnle ◽  
Ralf Drautz
Keyword(s):  
Spin Wave ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Rich p -type-doping phenomena in boron-substituted silicene systems

2020 ◽  
Vol 7 (12) ◽  
pp. 200723
Author(s):  
Hai Duong Pham ◽  
Wu-Pei Su ◽  
Thi Dieu Hien Nguyen ◽  
Ngoc Thanh Thuy Tran ◽  
Ming-Fa Lin
Keyword(s):  
Charge Transfer ◽  
Fermi Level ◽  
Charge Density ◽  
Electronic Properties ◽  
First Principles ◽  
Chemical Environment ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Essential Properties ◽  
P Type

The essential properties of monolayer silicene greatly enriched by boron substitutions are thoroughly explored through first-principles calculations. Delicate analyses are conducted on the highly non-uniform Moire superlattices, atom-dominated band structures, charge density distributions and atom- and orbital-decomposed van Hove singularities. The hybridized 2 p z –3 p z and [2s, 2 p x , 2 p y ]–[3s, 3 p x , 3 p y ] bondings, with orthogonal relations, are obtained from the developed theoretical framework. The red-shifted Fermi level and the modified Dirac cones/ π bands/ σ bands are clearly identified under various concentrations and configurations of boron-guest atoms. Our results demonstrate that the charge transfer leads to the non-uniform chemical environment that creates diverse electronic properties.

COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

2010 ◽  
Vol 24 (24) ◽  
pp. 4851-4859
Author(s):  
KAIHUA HE ◽  
GUANG ZHENG ◽  
GANG CHEN ◽  
QILI CHEN ◽  
MIAO WAN ◽  
...  
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Charge Density ◽  
Band Gap ◽  
Electronic Properties ◽  
Cross Section ◽  
First Principles ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Structural And Electronic Properties

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

Effect of carbon on behavior of helium in vanadium: A first-principles investigation

2018 ◽  
Vol 32 (01) ◽  
pp. 1750269
Author(s):  
Juan Hua ◽  
Ying Li ◽  
Yue-Lin Liu ◽  
Ming-Wen Zhao ◽  
Xiang-Dong Liu
Keyword(s):  
Charge Density ◽  
First Principles ◽  
Trapping Center ◽  
First Principles Calculations ◽  
Free Vacancy ◽  
He Atom

By using the first-principles calculations, we studied the effect of carbon (C) on the behaviors of helium (He) in vanadium (V). The results show that C can effectively reduce the solubility of He in bulk V. Compared with defect-free V bulk, the C-vac complex reduces the charge density around it, which makes it act as a trapping center and promotes He nucleation. The maximum number of He atoms trapped by the C-vac complex is five. Furthermore, the interaction between He and the C-vac complex is slightly stronger than that in a C-free vacancy, which indicates that C could increase the trapping ability of vacancy to He atom. Based on the above results, we conclude that C has a certain influence on the dissolution and the trapping behaviors of He in V.

Manipulation of cation combinations and configurations of halide double perovskites for solar cell absorbers

2018 ◽  
Vol 6 (4) ◽  
pp. 1809-1815 ◽  
Author(s):  
Peng Zhang ◽  
Jingxiu Yang ◽  
Su-Huai Wei
Keyword(s):  
Solar Cell ◽  
Electronic Properties ◽  
Metal Cation ◽  
First Principles ◽  
High Efficiency ◽  
Double Perovskite ◽  
Symmetry Analysis ◽  
Double Perovskites ◽  
First Principles Calculations ◽  
Atomic Orbitals

The overall electronic properties of double perovskite A2B+B3+X6 (A = Cs, B+/B3+ = metal cation, and X = halogen anion) as function of atomic orbitals and site occupation of the B+ and B3+ cations are studied by using first-principles calculations and symmetry analysis for high efficiency solar cell absorbers.

Microscopic origin of pressure-induced phase-transitions in urea: a detailed investigation through first principles calculations

2019 ◽  
Vol 21 (2) ◽  
pp. 884-900 ◽  
Author(s):  
B. Moses Abraham ◽  
B. Adivaiah ◽  
G. Vaitheeswaran
Keyword(s):  
Phase Transitions ◽  
First Principles ◽  
Acoustic Mode ◽  
First Principles Calculations ◽  
Stability Criteria ◽  
Mode Softening ◽  
Microscopic Origin

Pressure induced phase transitions of urea are identified. The violation of Born stability criteria in the P212121 structure along with acoustic mode softening in the U–R direction are responsible for P212121 → P21212.

First-principles study of intrinsic defects in formamidinium lead triiodide perovskite solar cell absorbers

2018 ◽  
Vol 20 (10) ◽  
pp. 6800-6804 ◽  
Author(s):  
Na Liu ◽  
ChiYung Yam
Keyword(s):  
Solar Cell ◽  
Band Gap ◽  
First Principles ◽  
Perovskite Solar Cell ◽  
Deep Levels ◽  
First Principles Calculations ◽  
Intrinsic Defects ◽  
First Principles Study ◽  
Recombination Centers

Based on first-principles calculations, the intrinsic defects in FAPbI3 are investigated systematically. It is found that antisites FAI and IFA create deep levels in the band gap which can act as recombination centers.

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