scholarly journals Characterization of the Ammonium Bending Vibrations in Two-Dimensional Hybrid Lead-Halide Perovskites from Raman Spectroscopy and First-Principles Calculations

2021 ◽  
Author(s):  
Sydney N. Lavan ◽  
Adedayo M. Sanni ◽  
Aaron S. Rury ◽  
Zhen-Fei Liu
Keyword(s):  
Raman Spectroscopy ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Bending Vibrations ◽  
Halide Perovskites ◽  
Lead Halide

scholarly journals Ethylammonium as an alternative cation for efficient perovskite solar cells from first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (13) ◽  
pp. 7356-7361 ◽  
Author(s):  
Diwen Liu ◽  
Qiaohong Li ◽  
Kechen Wu
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations ◽  
New Class ◽  
Photovoltaic Materials ◽  
Mixed Cation ◽  
Halide Perovskites ◽  
Lead Halide

Mixed-cation lead halide perovskites have emerged as a new class of promising photovoltaic materials for perovskite solar cells.

scholarly journals Predictions of moiré excitons in twisted two-dimensional organic–inorganic halide perovskites

2021 ◽  
Author(s):  
Linghai Zhang ◽  
Xu Zhang ◽  
Gang Lu
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Halide Perovskites ◽  
Excitonic States

Excitonic states in twisted MA2PbI4 bilayers were calculated by first-principles calculations.

Ion migration mechanism in all-inorganic Ruddlesden-Popper lead halide perovskites by first-principles calculations

2021 ◽  
Author(s):  
Shuai Zhao ◽  
Li Xiao
Keyword(s):  
First Principles ◽  
Phase Segregation ◽  
Light Illumination ◽  
First Principles Calculations ◽  
Ion Migration ◽  
Migration Mechanism ◽  
Halide Perovskites ◽  
Interface Passivation ◽  
Complex Phenomena ◽  
Lead Halide

Ion migration under the light illumination or electric field could cause several complex phenomena such as hysteresis, phase segregation, and interface passivation in optoelectronic devices based on hybrid organic–inorganic perovskites....

First-principles study on the electronic and optical properties of the orthorhombic CsPbBr3 and CsPbI3 with Cmcm space group

2021 ◽  
Author(s):  
Xianhao Zhao ◽  
Tianyu Tang ◽  
Quan Xie ◽  
like gao ◽  
Limin Lu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Energy Conversion ◽  
Conversion Efficiency ◽  
First Principles ◽  
Energy Conversion Efficiency ◽  
Space Group ◽  
Absorbing Materials ◽  
Halide Perovskites ◽  
Lead Halide

The cesium lead halide perovskites are regarded as effective candidates for light-absorbing materials in solar cells, which have shown excellent performances in experiments such as promising energy conversion efficiency. In...

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.

Ferromagnetic Dirac Half-Metallicity in Transition Metal Embedded Honeycomb Borophene

2021 ◽  
Author(s):  
Yanxia Wang ◽  
Xue Jiang ◽  
Yi Wang ◽  
Jijun Zhao
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Valence Electron ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Next Generation ◽  
Half Metallicity ◽  
Counting Rule ◽  
Spintronic Devices ◽  
Electron Counting

Exploring two-dimensional (2D) ferromagnetic materials with intrinsic Dirac half-metallicity is crucial for the development of next-generation spintronic devices. Based on first-principles calculations, here we propose a simple valence electron-counting rule...

SIn2Te/TeIn2Se: a type-II heterojunction as water-splitting photocatalyst with high solar energy harvesting

2021 ◽  
Author(s):  
Peishen Shang ◽  
Chunxiao Zhang ◽  
Mengshi Zhou ◽  
Chaoyu He ◽  
Tao Ouyang ◽  
...  
Keyword(s):  
Energy Harvesting ◽  
Solar Energy ◽  
Water Splitting ◽  
First Principles ◽  
Type Ii ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Solar Energy Harvesting ◽  
Renewable Hydrogen

Searching for photocatalysts is crucial for the production of renewable hydrogen from water. Two-dimensional (2D) vdW heterojunctions show great potential. Using first- principles calculations within the HSE06 functional, we propose...

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