p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO<sub>3</sub> from first-principles calculations

Wang, Weiwei; Zhong, Yang; Zheng, Dahuai; Liu, Hongde; Kong, Yong; Zhang, Lixin; Rupp, R. A.; Xu, Jingjun

doi:10.1039/c9cp05019a

Cited by 8 publications

(3 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Samples and raw materials needed in the NCM ternary cathode material experiments are of high cost, and some experiments may be conducted several times; thus, the entire experiment will need a long time. However, based on firstprinciples [16][17][18], the physical and electrochemical properties can be calculated and analyzed by Materials Studio, Nanodcal, and MATLAB; the results can give some theoretical advice or investigation directions about the relevant experiments, and the theoretical calculation can effectively shorten the whole investigation period and reduce the cost [16]. In this article, the Na-doped layer-structure Li 1−x Na x Ni 1/3 Co 1/3 Mn 1/3 O 2 is studied theoretically with density functional theory of firstprinciples; the results show that the electrochemical performance of Li 1−x Na x Ni 1/3 Co 1/3 Mn 1/3 O 2 is affected by the proportion of Na-substitution and the best proportion of Nasubstitution in LiNi 1/3 Co 1/3 Mn 1/3 O 2 is in agreement with that of experiments [15].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Investigation on Electrochemical Performance of Na-Doped LiNi1/3Co1/3Mn1/3O2

et al. 2021

View full text Add to dashboard Cite

The cathode material LiNi1/3Co1/3Mn1/3O2 for lithium-ion battery has a better electrochemical property than LiCoO2. In order to improve its electrochemical performance, Na-doped LiNi1/3Co1/3Mn1/3O2 is one of the effective modifications. In this article, based on the density functional theory of the first-principles, the conductivity and the potential energy of the Na-doped LiNi1/3Co1/3Mn1/3O2 are calculated with Materials Studio and Nanodcal, respectively. The calculation results of the band gap, partial density of states, formation energy of intercalation of Li+, electron density difference, and potential energy of electrons show that the new cathode material Li1−xNax Ni1/3Co1/3Mn1/3O2 has a better conductivity when the Na-doping amount is x = 0.05 mol. The 3D and 2D potential maps of Li1−xNaxNi1/3Co1/3Mn1/3O2 can be obtained from Nanodcal. The maps demonstrate that Na-doping can reduce the potential well and increase the removal rate of lithium-ion. The theoretical calculation results match well with experimental results. Our method and analysis can provide some theoretical proposals for the electrochemical performance study of doping. This method can also be applied to the performance study of new optoelectronic devices.

show abstract

Section: Introductionmentioning

confidence: 99%

First-Principles Investigation on Electrochemical Performance of Na-Doped LiNi1/3Co1/3Mn1/3O2

et al. 2021

View full text Add to dashboard Cite

show abstract

“…It is well known that the DFT in GGA often underestimate the band gap [21] . Wang and coworkers investigated the conductivity mechanism of nitrogen‐doped LiNbO 3 , [22] they found that the positions of the defect levels related to the valence band maximum(VBM) determined by GGA‐PBE are nearly the same as by HSE06 which was considered a more precise and widely applied method. To investigate the effect of density functional on the results of electronic behavior, Cui et al.…”

Section: Resultsmentioning

confidence: 99%

Study on Sensitivity and Drug Loading Characteristics of Graphene‐like BN Nanosheets to Indomethacin Based on DFT

Liu

Zhang

2022

ChemistrySelect

View full text Add to dashboard Cite

The sensitivity and the drug loading characteristics of the doped BN nanosheet (BNNS) to indomethacin (INDO), a analgesic, anti‐inflammatory and antipyretic drug, were studied by using density functional theory. The adsorption energy calculated results show that the pristine BNNS can't be used to detect INDO, so that it can't be used as a potential efficient sensing materials to INDO. C, Si, Al, Ga doping enhances the absolute value of adsorption energy, and the recovery time is acceptable in practical application. All the elements studied (C, Si, Al, Ga, P, Cl) narrow the effective band gap, resulting in an increase of the electrical conductivity of INDO/BNNS complexes. These findings indicate the suitable doping improves the sensitivity of BNNS as sensing material to INDO, Si is the most efficient element. The INDO load on BNNS can be increased by the C, Si, Al, Ga doping. The sustained or controlled release of the INDO may be achieved by adjusting the doping of BNNS. Analysis of global reactivity descriptors show that the C, Si doping leads to the most reactive complexes. The solubility of INDO/doped BNNS complex can be modulated by the doping, and therefore BNNS can be as the carriers for poorly water‐soluble drugs. Comprehensive consideration of the adsorption energy, global reactivity descriptors and solubility, it is concluded that Si doped BNNS is most suitable as an INDO carrier.These results encourage a further investigation of BN nanosheet as a drug nanocarrier.

show abstract

“…According to our DFT calculations, the energy of N 2 is −22.16 eV, which agrees with the others' calculations. 55,59 We further perform the calculations to determine the formation energies of the N O (the O site is substituted by N atom) and N i (N interstitial) defects in β-Bi 2 O 3 . The results indicate that both N i and N O2 have very high formation energies under the N 2 constraint in Figure 3 (N O1 is not shown as it has a higher formation energy, compared to N O2 ).…”

Section: Intentional Extrinsic P-type N-doping Modification In β-Bi 2 Omentioning

confidence: 99%

Investigations on the p-Type Formation Mechanisms of Group II and VII Elements and N-Doped β-Bi₂O₃

Wang,

Zheng,

Kong

et al. 2023

J. Phys. Chem. C

View full text Add to dashboard Cite

p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO₃ from first-principles calculations

Abstract: The charge-state transition level and geometry structure of non-metallic N-doped LiNbO3 are calculated by DFT, which reveal the p-type conductivity mechanism of LiNbO3:N.

Cited by 8 publications

References 49 publications

First-Principles Investigation on Electrochemical Performance of Na-Doped LiNi1/3Co1/3Mn1/3O2

First-Principles Investigation on Electrochemical Performance of Na-Doped LiNi1/3Co1/3Mn1/3O2

Study on Sensitivity and Drug Loading Characteristics of Graphene‐like BN Nanosheets to Indomethacin Based on DFT

Investigations on the p-Type Formation Mechanisms of Group II and VII Elements and N-Doped β-Bi₂O₃

Contact Info

Product

Resources

About

p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations

Abstract: The charge-state transition level and geometry structure of non-metallic N-doped LiNbO3 are calculated by DFT, which reveal the p-type conductivity mechanism of LiNbO3:N.

Cited by 8 publications

References 49 publications

First-Principles Investigation on Electrochemical Performance of Na-Doped LiNi1/3Co1/3Mn1/3O2

First-Principles Investigation on Electrochemical Performance of Na-Doped LiNi1/3Co1/3Mn1/3O2

Study on Sensitivity and Drug Loading Characteristics of Graphene‐like BN Nanosheets to Indomethacin Based on DFT

Investigations on the p-Type Formation Mechanisms of Group II and VII Elements and N-Doped β-Bi2O3

Contact Info

Product

Resources

About

p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO₃ from first-principles calculations

Investigations on the p-Type Formation Mechanisms of Group II and VII Elements and N-Doped β-Bi₂O₃