Nitrogen doping and oxygen vacancy effects on the fundamental properties of BeO monolayer: a DFT study

Yaseen, Zaher Mundher; Nguyen, Duy Khanh; Guerrero-Sánchez, J.; Ponce‐Pérez, R.; Rivas-Silva, J.F.; On, Vo Van; Cocoletzi, Gregorio H.

doi:10.1088/1361-648x/ac07cd

Cited by 13 publications

(8 citation statements)

References 43 publications

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“…In V O , an occupied defect level occurs at 0.059 eV just below the Fermi level. A similar effect was also oberserved for other nanosheets such as BeO and ZnO [32,33,34,35]. From Figure 2(c), it is seen that V 2O -I has a direct band gap (at high symmetry γ point) with band gap value of 2.28 eV, while V 2O -II exhibits an indirect band gap value of 2.87 eV with its VBM at γ point and CBM at K point (Figure 2(d)).…”

Section: Electronic Propertiessupporting

confidence: 75%

“…The relative positions of the Fermi levels and the defect states (Figure 2) signify the defective MgO monolayers to be of n-type semiconducting nature. Previous studies have shown similar behaviour for other oxide monolayers [32,33,34,35].…”

Section: Electronic Propertiessupporting

confidence: 74%

“…BeO ML induced by vacancy and anti-site defects exhibit better optoelectronic performance [34]. D. M. Hoat et al has concluded that depletion in energy gap of BeO ML with oxygen vacancies may improve its optical properties [35].…”

Section: Introductionmentioning

confidence: 99%

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Effect of Oxygen Vacancy Defects on Electronic and Optical Properties of $MgO$ Monolayers: First Principles Study

Hazarika¹,

Kalita²

2022

Preprint

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The optoelectronic properties induced by oxygen vacancy defects in MgO(111) monolayers have been studied using hybrid level of DFT method. HSE calculations shows significant reduction in electronic band gap of MgO monolayer as a result of introduction of oxygen vacancies. The pristine monolayer has a wide band gap (4.84 eV, indirect) semiconducting behaviour, which changes gap to 2.97 eV (indirect) and 2.28 eV (direct) with increment in oxygen vacancy defect concentration of 6.25% and 12.5%, respectively. Consequently, presence of oxygen vacancies leads to energy red shift of the observed optical phenomena with reference to the pristine monolayer. Most importantly, the divacancy system with two consecutive vacancy sites displays the strongest optical absorption and also becomes optically responsive over the spectral range from visible to ultraviolet region in the electromagnetic spectrum. Thus creation of oxygen vancancies in MgO monolayers may be a fruitful technique for achieving a suitable solar energy material.

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Section: Electronic Propertiessupporting

confidence: 75%

Section: Electronic Propertiessupporting

confidence: 74%

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Effect of Oxygen Vacancy Defects on Electronic and Optical Properties of $MgO$ Monolayers: First Principles Study

Hazarika¹,

Kalita²

2022

Preprint

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“…For example, density functional theory simulations were used to investigate the electrical and magnetic characteristics of monolayer BeO with transition metal (TM) substitutional doping. The findings indicate that the electrical and the magnetic characteristics of monolayer BeO with different TM substitutional can be tuned [19], and the magnetic behavior of an N-doped BeO monolayer was induced by the spin-up and spin-down band gaps, which depend on the dopant concentration and the N-N separation [20].…”

Section: Introductionmentioning

confidence: 90%

Enhanced electronic and optical responses of Nitrogen- or Boron-doped BeO monolayer: First principle computation

Abdullah,

Rashid

et al. 2021

Preprint

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In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to poor material for optoelectronic devices in a wide range of energy. Using substitutional N or B dopant atoms, we find that the band gap can be tuned and the optical properties can be improved. In the N(B)-doped BeO monolayer, the Fermi energy slightly crosses the valence(conduction) band forming a degenerate semiconductor structure. The N or B atoms thus generate new states around the Fermi energy increasing the optical conductivity in the visible light region. Furthermore, the influences of dopant atoms on the electronic structure, the stability, the dispersion energy, the density of states, and optical properties such as the plasmon frequency, the excitation spectra, the dielectric functions, the static dielectric constant, and the electron energy loss function are discussed for different directions of polarizations for the incoming electric field.

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“…The results show that the electrical and magnetic properties of monolayer BeO with various TM substitutional doped BeO systems can be tuned [27]. The magnetic behavior of an N-doped BeO monolayer is produced by spin-up and spin-down band gaps, which vary depending on the dopant concentration and the N atom spacing [28].…”

Section: Introductionmentioning

confidence: 95%

High thermoelectric and optical conductivity driven by the interaction of Boron and Nitrogen dopant atoms with a 2D monolayer Beryllium Oxide

Abdullah,

Gudmundsson

2021

Preprint

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The electronic, thermal and optical properties of a monolayer BeO with Boron (B) and Nitrogen (N) co-dopant atoms are studied by means of a density functional theory computation. Our calculations reveal that BeO with BNcodopant atoms can give rise to more effective and outstanding performance for the thermal and optical responses. More significantly, the monolayer BeO with BN codopant atoms becomes a semiconductor with a direct band gap in comparison with the insulator behavior of pristine BeO. The particular attention of this work is paid to the influence of the atomic configuration and the interaction of the B and N dopant atoms with BeO. The interaction of the B and N atoms with the BeO monolayer diminishes degenerate energy states forming flat bands. It is also found that there is a strong attractive interaction between the O and N atoms forming a strong sigma bond breaking the symmetry of BeO structure. Consequently, the band gap is reduced leading to a semiconductor behavior with improved thermoelectric properties such as the Seebeck coefficient and the figure of merit. The reduced band gap and the flat bands induce a high optical responses such as the refractive index, the reflectivity and the optical conductivity in the visible light region. In addition, the anisotropy of a monolayer BeO with B and N atoms regarding different direction of electromagnetic polarization is presented. We anticipate that our results can be useful for design of both thermoelectric and optoelectronic devices.

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Nitrogen doping and oxygen vacancy effects on the fundamental properties of BeO monolayer: a DFT study

Cited by 13 publications

References 43 publications

Effect of Oxygen Vacancy Defects on Electronic and Optical Properties of $MgO$ Monolayers: First Principles Study

Effect of Oxygen Vacancy Defects on Electronic and Optical Properties of $MgO$ Monolayers: First Principles Study

Enhanced electronic and optical responses of Nitrogen- or Boron-doped BeO monolayer: First principle computation

High thermoelectric and optical conductivity driven by the interaction of Boron and Nitrogen dopant atoms with a 2D monolayer Beryllium Oxide

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