Lanthanide atom substitutionally doped blue phosphorene: electronic and magnetic behaviors

Su, Bo; Li, Nan

doi:10.1039/c8cp00405f

Cited by 30 publications

(15 citation statements)

References 49 publications

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“…This result indicates that the nonmetal atoms can strongly adhere to the substrate and doped systems are all energetically stable. Figure 1B shows the band structure of pristine blue phosphorene with non‐magnetic semiconductor property and its band gap is 1.91 eV, which is extremely close to the previous study [52]. For the adsorption of NO on single nonmetal doped blue phosphorene, three different molecular orientations are considered on the top of the doped atom, i.e., the molecular plane is parallel to the substrate plane and the molecular plane is perpendicular to the substrate plane with the N atom arranged upwards or downwards.…”

Section: Resultssupporting

confidence: 87%

Sensing properties of nonmetal doped blue phosphorene toward NO and NO₂ molecules: A first‐principles study

Chen

Wang

et al. 2022

Int J of Quantum Chemistry

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First-principles calculations based on density functional theory (DFT-D2 method) are adopted to systematically investigate the structure stability and sensing properties of NO and NO 2 adsorbed on single nonmetals (B, C, and Si) and double nonmetals (1B1C, 1C1Si, and 1B1Si) doped blue phosphorene. The results show the chemisorption of the gas molecules absorbed on single nonmetal doped blue phosphorene with large adsorption energy, charge transfer, and small adsorption distance. Similarly, for gas molecules absorbed on double nonmetal doped blue phosphorene, while NO interaction with 1C1Si co-doped blue phosphorene is weak.There is a strong hybridization between gas molecules and doped substrates due to the enhancing interaction, resulting in an increasing adsorption ability for gas molecules. We find that the conductivity and work function change caused by nonmetal doping is the main reason for improving the sensitivity of gas molecules, which shows more possibilities for practical gas sensor applications. Therefore, nonmetal doped blue phosphorene provides a new direction for detecting NO and NO 2 in the gas sensing field.

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Section: Resultssupporting

confidence: 87%

Sensing properties of nonmetal doped blue phosphorene toward NO and NO₂ molecules: A first‐principles study

Chen

Wang

et al. 2022

Int J of Quantum Chemistry

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“…However, there are no reported experimental or theoretical results to verify a fixed U value for Ln doped InSe monolayer, so the U values from 0.0 eV to 8.0 eV are employed to investigate the effect of U value on the description of 4f electrons. The calculation results indicate the U value has little effect on geometry structure and the main magnetism, but 4f states become localized from U > 4 eV, which is in accord with the previous theoretical findings of 4f orbitals using the GGA + U method [ 33 , 40 ]. Therefore, U = 6.0 eV is adopted in our study, which is similar to the former researches on lanthanide atom doped 2D systems [ 33 , 35 , 36 ].…”

Section: Calculation Methodologysupporting

confidence: 89%

“…The calculation results indicate the U value has little effect on geometry structure and the main magnetism, but 4f states become localized from U > 4 eV, which is in accord with the previous theoretical findings of 4f orbitals using the GGA + U method [ 33 , 40 ]. Therefore, U = 6.0 eV is adopted in our study, which is similar to the former researches on lanthanide atom doped 2D systems [ 33 , 35 , 36 ].…”

Section: Calculation Methodologysupporting

confidence: 89%

“…Since the standard GGA underestimates the bandgap of the calculated system, some improved methods such as hybrid functional, meta-GGA, and GGA + U were proposed to correct the band gap underestimation in GGA calculations for bulk and layer materials [ 37 , 38 , 39 ]. For lanthanide atoms, the strong electron correlation of localized 4f orbitals may play an important role in their electronic structure and magnetic properties, and the Hubbard U correction was successfully applied in several Ln doped 2D systems to improve the limitation of standard GGA for strongly correlated systems [ 33 , 35 ]. Hence, the GGA + U scheme is chosen for our study.…”

Section: Calculation Methodologymentioning

confidence: 99%

“…However, for the 2D systems, research efforts of Ln atom doping are still limited. Only a few research works were conducted in the phosphorene and 2D TMDCs [ 33 , 34 , 35 , 36 ]. For example, Bai et al doped 2D MoS 2 with Er in the experiment and realized the up-conversion and down-conversion fluorescence emission in the near-infrared region in the system.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Influence of Ce, Nd, Eu and Tm Dopants on the Properties of InSe Monolayer: A First-Principles Study

Xie

Chen

2021

Nanomaterials

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Doping of foreign atoms may substantially alter the properties of the host materials, in particular low-dimension materials, leading to many potential functional applications. Here, we perform density functional theory calculations of two-dimensional InSe materials with substitutional doping of lanthanide atoms (Ce, Nd, Eu, Tm) and investigate systematically their structural, magnetic, electronic and optical properties. The calculated formation energy shows that the substitutional doping of these lanthanide atoms is feasible in the InSe monolayer, and such doping is more favorable under Se-rich than In-rich conditions. As for the structure, doping of lanthanide atoms induces visible outward movement of the lanthanide atom and its surrounding Se atoms. The calculated total magnetic moments are 0.973, 2.948, 7.528 and 1.945 μB for the Ce-, Nd-, Eu-, and Tm-doped systems, respectively, which are mainly derived from lanthanide atoms. Further band structure calculations reveal that the Ce-doped InSe monolayer has n-type conductivity, while the Nd-doped InSe monolayer has p-type conductivity. The Eu- and Tm-doped systems are found to be diluted magnetic semiconductors. The calculated optical response of absorption in the four doping cases shows redshift to lower energy within the infrared range compared with the host InSe monolayer. These findings suggest that doping of lanthanide atoms may open up a new way of manipulating functionalities of InSe materials for low-dimension optoelectronics and spintronics applications.

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Engineering of Vacancy Defects in WS₂ Monolayer by Rare‐Earth (Er, Tm, Lu) Doping: A First‐Principles Study

Zhao

Yan

Liang

et al. 2023

Physica Status Solidi (b)

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The study of physical and chemical properties of twodimensional (2D) semiconductors has attracted remarkable scientific and technological interests. [1][2][3][4][5] Among which, transition metal dichalcogenides (TMDCs) with over 40 types of metal and chalcogen combinations, are one of the most focused families. [6] Transition metal dichalcogenides MX 2 (M = Mo, W; X = S, Se, Te) are layered semiconductors superimposed by weak van der Waals forces (vdW) with layerdependent tunability of optical bandgap from visible to near-infrared (IR) spectrum. [7,8] The strong light-matter interaction makes them prominent for photoelectric and solar materials. [9][10][11] MoS 2 and WS 2 are the two main representatives of TMDCs. Compared with MoS 2 , WS 2 is possibly more attractive due to its 20 times higher of photoluminescent efficiency, better thermal stability, larger valence band splitting, and theoretically reduced effective carrier masses. [12][13][14] However, far from the theoretical predictions, monolayer WS 2 devices show very limited carrier mobilities, photoresponse speeds, and on-off ratios. [15,16] For instance, the measured mobilities and photoresponse time of monolayer WS 2 -based field-effect transistors (FETs) are typically in the range of 1-50 cm 2 V À1 s À1 and 5-2000 ms, respectively, [17][18][19][20][21] which are far less than the predicted mobility of >500 cm 2 V À1 s À1 and photoresponse speed of <100 ns, respectively. [6,13,[22][23][24] The lowered performance may be marginal because of the deficiency of surface passivation, the main reason is commonly attributed to the defects produced in the synthesis, since trapping states at the electronic band edges in 2D WS 2 are significantly more active and especially fatal to its photoelectronic performances compared with their bulk counterparts. [25] The reported photoluminescent quantum yields of CVD-grown monolayer WS 2 are only 0.01%-6% of the mechanically exfoliated monolayer WS 2 because of the high density of vacancy defects. These defects inevitably come from the missing atoms in CVD synthesizing process due to the second law of thermodynamics. [26] However, CVD-synthesized WS 2 usually shows much larger in-plane sizes for applications compared with mechanically exfoliated samples. [27][28][29] Therefore, it is important to understand the defect effects on the electronic structures of 2D materials.Sulfur atomic vacancy defect has long been regarded as the main source of defect for its highest density in CVD-grown WS 2 . [30] Many methods have been proposed to reduce the density of sulfur defects, including high-temperature treatments, chemical atmosphere reductions, and irradiations by ultraviolet or electron beams. [31,32] Such methods are effective for reducing

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Lanthanide atom substitutionally doped blue phosphorene: electronic and magnetic behaviors

Cited by 30 publications

References 49 publications

Sensing properties of nonmetal doped blue phosphorene toward NO and NO₂ molecules: A first‐principles study

Sensing properties of nonmetal doped blue phosphorene toward NO and NO₂ molecules: A first‐principles study

Influence of Ce, Nd, Eu and Tm Dopants on the Properties of InSe Monolayer: A First-Principles Study

Engineering of Vacancy Defects in WS₂ Monolayer by Rare‐Earth (Er, Tm, Lu) Doping: A First‐Principles Study

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Lanthanide atom substitutionally doped blue phosphorene: electronic and magnetic behaviors

Cited by 30 publications

References 49 publications

Sensing properties of nonmetal doped blue phosphorene toward NO and NO2 molecules: A first‐principles study

Sensing properties of nonmetal doped blue phosphorene toward NO and NO2 molecules: A first‐principles study

Influence of Ce, Nd, Eu and Tm Dopants on the Properties of InSe Monolayer: A First-Principles Study

Engineering of Vacancy Defects in WS2 Monolayer by Rare‐Earth (Er, Tm, Lu) Doping: A First‐Principles Study

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Sensing properties of nonmetal doped blue phosphorene toward NO and NO₂ molecules: A first‐principles study

Sensing properties of nonmetal doped blue phosphorene toward NO and NO₂ molecules: A first‐principles study

Engineering of Vacancy Defects in WS₂ Monolayer by Rare‐Earth (Er, Tm, Lu) Doping: A First‐Principles Study