Excitonic effects in the K and L2,3 edges spectra of bulk and monolayer black phosphorus from first-principles

2018 ◽  
Vol 223 ◽  
pp. 1-10 ◽  
Author(s):  
Ahmad Abdolmaleki ◽  
Mehrdad Dadsetani
Keyword(s):  
First Principles ◽  
Black Phosphorus ◽  
Excitonic Effects

First principles study of the structural, electronic and optical properties of crystalline o-phenanthroline

2016 ◽  
Vol 30 (14) ◽  
pp. 1650077 ◽  
Author(s):  
Hajar Nejatipour ◽  
Mehrdad Dadsetani
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Binding Energies ◽  
Many Body ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Independent Particle ◽  
Excitonic Effects ◽  
Comprehensive Study

In a comprehensive study, structural properties, electronic structure and optical response of crystalline o-phenanthroline were investigated. Our results show that in generalized gradient approximation (GGA) approximation, o-phenanthroline is a direct bandgap semiconductor of 2.60 eV. In the framework of many-body approach, by solving the Bethe–Salpeter equation (BSE), dielectric properties of crystalline o-phenanthroline were studied and compared with phenanthrene. Highly anisotropic components of the imaginary part of the macroscopic dielectric function in o-phenanthroline show four main excitonic features in the bandgap region. In comparison to phenanthrene, these excitons occur at lower energies. Due to smaller bond lengths originated from the polarity nature of bonds in presence of nitrogen atoms, denser packing, and therefore, a weaker screening effect, exciton binding energies in o-phenanthroline were found to be larger than those in phenanthrene. Our results showed that in comparison to the independent-particle picture, excitonic effects highly redistribute the oscillator strength.

Electronic, optical property and carrier mobility of graphene, black phosphorus, and molybdenum disulfide based on the first principles

2018 ◽  
Vol 27 (11) ◽  
pp. 118106 ◽  
Author(s):  
Congcong Wang ◽  
Xuesheng Liu ◽  
Zhiyong Wang ◽  
Ming Zhao ◽  
Huan He ◽  
...  
Keyword(s):  
Optical Property ◽  
Molybdenum Disulfide ◽  
First Principles ◽  
Carrier Mobility ◽  
Black Phosphorus

scholarly journals Strain-engineered widely tunable perfect absorption angle in black phosphorus from first principles

2020 ◽  
Vol 102 (11) ◽  
Author(s):  
Mohammad Alidoust ◽  
Klaus Halterman ◽  
Douxing Pan ◽  
Morten Willatzen ◽  
Jaakko Akola
Keyword(s):  
First Principles ◽  
Black Phosphorus ◽  
Perfect Absorption

First-Principles Study of Optical Excitations in Alpha Quartz

1999 ◽  
Vol 579 ◽  
Author(s):  
Eric K. Chang ◽  
Michael Rohlfing ◽  
Steven G. Louie
Keyword(s):  
Absorption Spectrum ◽  
First Principles ◽  
Optical Spectrum ◽  
Quantitative Description ◽  
Frequency Range ◽  
Gw Approximation ◽  
Electron Hole ◽  
Self Energy ◽  
Excitonic Effects

ABSTRACTThe properties of silicon dioxide have been studied extensively over the years. However, there still remain major unanswered questions regarding the nature of the optical spectrum and the role of excitonic effects in this technologically important material. In this work, we present an ab initio study of the optical absorption spectrum of alpha-quartz, using a newly developed first-principles method which includes self-energy and electron-hole interaction effects. The quasiparticle band structure is computed within the GW approximation to obtain a quantitative description of the single-particle excitations. The Bethe-Salpeter equation for the electron-hole excitations is solved to obtain the optical spectrum and to understand the spatial extent and physical properties of the excitons. The theoretical absorption spectrum is found to be in excellent agreement with the measured spectrum. We show that excitonic effects are crucial in the frequency range up to 5 eV above the absorption threshold.

scholarly journals Nonequilibrium spin injection in monolayer black phosphorus

2016 ◽  
Vol 18 (3) ◽  
pp. 1601-1606 ◽  
Author(s):  
Mingyan Chen ◽  
Zhizhou Yu ◽  
Yin Wang ◽  
Yiqun Xie ◽  
Jian Wang ◽  
...  
Keyword(s):  
Quantum Transport ◽  
First Principles ◽  
Spin Injection ◽  
Black Phosphorus ◽  
Spin Polarized ◽  
First Principles Method

Nonequilibrium spin injection and spin-polarized quantum transport in monolayer black phosphorus are studied using the first principles method.

scholarly journals A first principles study of the interaction between two-dimensional black phosphorus and Al2O3dielectric

RSC Advances ◽  
2017 ◽  
Vol 7 (23) ◽  
pp. 13777-13783 ◽  
Author(s):  
Jie Sun ◽  
Na Lin ◽  
Cheng Tang ◽  
Hao Ren ◽  
Xian Zhao
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Black Phosphorus ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
First Principles Study

First principles calculations have been performed to study the structural, energetic, and electronic properties of BP on Al-terminated and hydroxylated Al2O3(0001) surfaces.

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