Controlling magnetic-semiconductor properties of the Si- and Al-doped blue phosphorene monolayer

2022 ◽  
Author(s):  
On Vo Van ◽  
J. Guerrero-Sanchez ◽  
D. M. Hoat
Keyword(s):  
Energy Gap ◽  
Strong Dependence ◽  
Magnetic Semiconductor ◽  
First Principles Calculations ◽  
Materials Properties ◽  
Semiconductor Behavior ◽  
Si Doped ◽  
Cohesive Energies ◽  
Blue Phosphorene ◽  
Semiconductor Properties

Abstract Doping has been widely employed as an efficient method to diversify the materials properties. In this work, the structural, magnetic, and electronic properties of pristine, aluminum(Al)-, and silicon(Si)-doped blue phosphorene monolayer are investigated using first-principles calculations. Pristine monolayer is a non-magnetic wide gap semiconductor with a band gap of 1.81 eV. The 1Si-doped system is a ferromagnetic semiconductor. However, the magnetism is turned off when increasing the dopant composition with small Si-Si distance. Further separating the dopants recovers step by step the magnetic properties, and an antiferromagnetic(AFM)-ferromagnetic(FM) state transition will take place at large dopants separation. In contrast, Al doping retains the non-magnetic semiconductor behavior of blue phosphorene. However, significant energy gap reduction is achieved, where this parameter exhibits a strong dependence on the dopant concentration and doping configuration. Such control may also induce the indirect-direct gap transition. Our results introduce prospective two-dimensional (2D) materials for applications in spintronic and optoelectronic nano devices, which can be realized and stabilized in experiments as suggested by the calculated formation and cohesive energies.

scholarly journals Tuning the electronic and magnetic properties of defect blue phosphorene by the adsorption of nonmetal atoms

2021 ◽  
Vol 2083 (2) ◽  
pp. 022065
Author(s):  
Guo An ◽  
Guoxiang Chen ◽  
Xiaona Chen ◽  
Jianmin Zhang
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Magnetic Semiconductor ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Semiconductor Behavior ◽  
Semiconducting Behavior ◽  
Blue Phosphorene

Abstract Based on the first principles of density functional theory, the adsorption of nonmetallic atoms on the surface of defective blue phosphorene was investigated. The results show that the most stable sites of different nonmetallic atoms on the defect blue phosphorene are different. The nonmetal (B, C, N, O) atoms were adsorbed on SV and SW defects blue phosphorene respectively. It was observed that B, N adsorbed SV defect blue phosphorene systems exhibited semiconducting behavior, whereas O adsorbed SV defect blue phosphorene system exhibited metallic behavior, and C adsorbed SV defect blue phosphorene system exhibited magnetic semiconducting behavior. For SW defect blue phosphorene, the results show that B, N, adsorbed SW defect blue phosphorene showed magnetic semiconductor behavior, while C, O adsorbed SW defect blue phosphorene showed semiconductor behavior.

Engineering the Band Structures of Zigzag Blue Phosphorene and Arsenene Nanoribbons by Incorporating Edge Corrugations: A First Principles Exploration

2021 ◽  
Vol 21 (12) ◽  
pp. 5929-5936
Author(s):  
Aditya Dey ◽  
Debalina Chakraborty
Keyword(s):  
Wave Function ◽  
Electric Field ◽  
Electronic Property ◽  
First Principles ◽  
Energy Gap ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Band Structures ◽  
Group A ◽  
Blue Phosphorene

Using first principles calculations, we have presented a short study on modulation of band structures and electronic properties of zigzag blue phosphorene (ZbPNR) and arsenene nanoribbons (ZANR) by etching the edges of NRs. We have taken the width of both NRs as N = 8 and corrugated the edges in a cosine-like manner. Optimizing every structure and further investigating their stabilities, it was seen that both the etched NRs are energetically feasible. From the computed band structures, the band gaps were seen to be increased for both the NRs on increasing number of etched layers and direct gap semiconductor nature was recorded. Highest energy gap observed were 2.26 and 2.41 eV for ZbPNR and ZANR, respectively. On further application of electric field, we observed the very interesting semiconductor-to-metallic property transition which was explained by wave function plots. Being elements of same group, a similar trend of band gaps modulations was observed for both NRs. This fascinating method of electronic property tuning of the studied NRs can be useful in various nanoscale electronic applications.

scholarly journals A theoretical study of blue phosphorene nanoribbons based on first-principles calculations

2014 ◽  
Vol 116 (7) ◽  
pp. 073704 ◽  
Author(s):  
Jiafeng Xie ◽  
M. S. Si ◽  
D. Z. Yang ◽  
Z. Y. Zhang ◽  
D. S. Xue
Keyword(s):  
First Principles ◽  
Theoretical Study ◽  
First Principles Calculations ◽  
Blue Phosphorene

scholarly journals A NOVEL FRACTAL GEOMETRY DOPING FOR GRAPHENE NANORIBBON AND THE OPTIMIZATION OF CRYSTAL: A DENSITY FUNCTIONAL THEORY (DFT) STUDY

2020 ◽  
Vol 17 (35) ◽  
pp. 1148-1158
Author(s):  
Mohammed L. JABBAR ◽  
Kadhum J. AL-SHEJAIRY
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Minimum Energy ◽  
Graphene Nanoribbon ◽  
Chemical Doping ◽  
Functional Theory ◽  
Lower Reactivity ◽  
The Density Functional Theory ◽  
Semiconductor Behavior

Chemical doping is a promising route to engineering and controlling the electronic properties of the zigzag graphene nanoribbon (ZGNR). By using the first-principles of the density functional theory (DFT) calculations at the B3LYP/ 6-31G, which implemented in the Gaussian 09 software, various properties, such as the geometrical structure, DOS, HOMO, LUMO infrared spectra, and energy gap of the ZGNR, were investigated with various sites and concentrations of the phosphorus (P). It was observed that the ZGNR could be converted from linear to fractal dimension by using phosphorus (P) impurities. Also, the fractal binary tree of the ZGNR and P-ZGNR structures is a highlight. The results demonstrated that the energy gap has different values, which located at this range from 0.51eV to 1.158 eV for pristine ZGNR and P-ZGNR structures. This range of energy gap is variable according to the use of GNRs in any apparatus. Then, the P-ZGNR has semiconductor behavior. Moreover, there are no imaginary wavenumbers on the evaluated vibrational spectrum confirms that the model corresponds to minimum energy. Then, these results make P-ZGNR can be utilized in various applications due to this structure became more stable and lower reactivity.

THEORETICAL APPROACH USING EXTENDED HUCKEL TIGHT-BINDING METHOD OF THE ELECTRONIC STRUCTURE OF CeOs4Sb12 FILLED SKUTTERUDITE

2006 ◽  
Vol 20 (08) ◽  
pp. 1005-1014
Author(s):  
DONALD H. GALVAN ◽  
J. C. SAMANIEGO
Keyword(s):  
Heavy Fermion ◽  
Energy Gap ◽  
Population Analysis ◽  
Tight Binding ◽  
Energy Bands ◽  
Mulliken Population ◽  
Semiconductor Behavior ◽  
Tight Binding Method ◽  
Strong Hybridization ◽  
Heavy Fermion Behavior

Based on band structure, total and projected density of states and Mulliken Population Analysis, the electronic properties of CeOs 4 Sb 12 were investigated. The calculated energy bands depict a semiconductor behavior with an energy gap (direct gap at H ) of the order of 0.45 eV. On the other hand, a strong hybridization occurs between Ce f-orbitals with Os d-, p-, and Sb p-orbitals, which convince us to believe that this hybridization, added to the existence of a mini gap, are responsible for the heavy Fermion behavior, as well as the possibility to consider it a candidate for thermoelectric applications.

Energetics and Structural Investigation of Double-Walled Carbon and Silicon Nanotubes

2000 ◽  
Vol 633 ◽  
Author(s):  
Solange B. Fagan ◽  
Daniela S. Sartor ◽  
R. Mota ◽  
R. J. Baierle ◽  
Antônio J. R. da Silva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
First Principles ◽  
Density Functional ◽  
Structural Investigation ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Empirical Potential ◽  
Silicon Nanotubes ◽  
Cohesive Energies

AbstractUsing two different approaches: Monte Carlo simulations with Tersoff empirical potential and first principles calculations, the energetics and the structural properties of double-walled carbon and silicon nanotubes are investigated. Through Tersoff potential, the changes on cohesive energies for the Si and C systems are determined for several outer tubules for a fixed inner tube. Adopting first principles calculations, based on density functional theory, the trends, in terms of the cohesive energies, are compared with the corresponding obtained results using Tersoff empirical potential. The structures, specially of the most stable double-walled nanotubes, are discussed.

Theoretical investigation on the interaction between groups in LAP crystal and its linear optical properties

2019 ◽  
Vol 33 (15) ◽  
pp. 1950156
Author(s):  
Lei Wang ◽  
Meixia Xiao ◽  
Bingtian Tu
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Energy Gap ◽  
Electronic Transitions ◽  
Electronic Interaction ◽  
First Principles Calculations ◽  
Nonlinear Optical Material ◽  
Kdp Crystal ◽  
Intergroup Interactions ◽  
Linear Optical Properties

LAP crystal is an excellent nonlinear optical material and it has some unexplained specificities, which makes the interaction between groups in molecule received much attention. In this paper, the first-principles calculations are performed to investigate the intergroup interactions by the electronic structure and optical properties of LAP crystal. The energy gap of LAP crystal is 5.02 eV, indicating that the electronic transition is easier than KDP crystal. The strong electronic interaction between the carboxyl, phosphate and guanidine groups is found. In addition, since the LAP molecule has the greatest dipole in [010] direction and the electronic transitions are most likely to occur between the carboxyl group, phosphate and guanidine groups located on both ends of the molecule along [010] direction, the LAP crystal shows specific optical properties in this direction. The results reveal the correlations between the optical properties and the intergroup interactions of LAP crystal.

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