Electronic structures and optical properties of TM (Cr, Mn, Fe or Co) atom doped ZnSe nanosheets

Chen, Xinlian; Huang, Baojun; Feng, Yong; Wang, Pei-ji; Zhang, Chang-wen; Li, Ping

doi:10.1039/c5ra20223j

Cited by 19 publications

(19 citation statements)

References 29 publications

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“…From Table , one can see that the values of E f of TM atom doped CdS NSs are all negative, indicating that they all release energy and form a stable structure. We note that they are similar to the TM doped ZnSeNSs, but different from the TM doped SnO 2 NSs . Moreover, by checking the optimized structures of TM atom doped CdSNSs, we find that the bond length between TM atom and its nearest S atom ( d x‐ S ) have altered significantly.…”

Section: Resultsmentioning

confidence: 75%

“…Cr‐, Mn‐, and Co‐doped CdS quantum dot solar cells and CdS nanowire have been widely explored. In particular, a lot of work has been focused on TM atom doped nanosheets because of the possibility that their spin and charge can be manipulated, such as SnO 2 NSs, ZnSeNSs, ZnONSs, which show many excellent magnetic and optical properties. CdS nanostructure can show magnetic character by doping metallic elements, such as Mn, Fe, and Co, which is different from nonmagnetic transitional metal doped materials .…”

Section: Introductionmentioning

confidence: 99%

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First‐Principles Study on the Electronic, Magnetic, and Optical Properties in TM Atom Doped Cadmium Sulfide Nanosheets

Chen

Ren

et al. 2019

Physica Status Solidi (b)

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The authors perform first‐principles calculation on the electronic, magnetic, and optical properties of transition‐metal (TM) atom (Cr, Mn, Fe, Co, or Ni) doped CdS nanosheets (CdSNSs). The results indicate that the pristine CdSNSs are nonmagnetic and exhibit a direct semiconductor feature with the bandgap of ≈1.80 eV. However, TM atom doping results in spin‐polarized states with the preservation of its direct band gap character. The authors find that Cr, Co, or Ni doped nanosheets are half‐metallic. In contrast, Mn and Fe doped nanosheets are still semiconductors. The authors also find that the magnetism of TM‐doped CdS NSs is mainly attributed to the TM atom with a strong localized magnetic moment. Moreover, the red‐shift phenomenon is found in the region below 1.5 eV, which makes TM atom doped CdSNSs a good platform for realizing optical properties in the visible region.

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Section: Resultsmentioning

confidence: 75%

Section: Introductionmentioning

confidence: 99%

First‐Principles Study on the Electronic, Magnetic, and Optical Properties in TM Atom Doped Cadmium Sulfide Nanosheets

Chen

Ren

et al. 2019

Physica Status Solidi (b)

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“…Its unique electrical and optical properties have positioned it as a potential material for thin-film devices such as photoluminescent and electroluminescent devices and as an n-type window (buffer) layer in chalcogenide-based thin-film heterojunction solar cells [3]. Zinc selenide as a semiconducting material has a bulk energy bandgap of ~ 2.70 eV [4]. These properties could be modified by varying the growth parameters such as dopant concentration, pH, deposition duration, deposition potential, and others.…”

Section: Introductionmentioning

confidence: 99%

Properties of Electrosynthesized Cobalt Doped Zinc Selenide Thin Films Deposited at Varying Time

Ezenwaka

Okoli²,

Okereke

et al. 2021

Nanoarchitectonics

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Time optimized cobalt-doped zinc selenide thin films have been successfully electrodeposited on fluorine-doped tin oxide substrates. The films were deposited at the varying time of 1 min, 3 mins, and 5 mins respectively. Film thickness, optical, structural, electrical, and morphological properties of the deposited thin films were evaluated. Film thickness estimated using the gravimetric method increased from 294.35 nm to 399.62 nm as deposition time increased. Optical properties showed that the absorbance of the films ranged from 13.58% to 83.15% and was found to increase as deposition time increased. Transmittance ranged from 24.40% to 73.15% and was found to decrease as deposition time increased. The reflectance of the films was found to be low while the energy band gap ranged between 2.10 eV and 2.85 eV. Structural properties confirmed the deposition of ZnSe thin film with crystallite size values that fall between 14.68 nm and 18.60 nm. Dislocation density is ranged from 4.66 × 1015 lines/m2 to 2.97 × 1015 lines/m2 while microstrain ranged between 8.53 × 10-3 and 5.83 × 10-3. Crystallite sizes of the films were found to increase as deposition time increased while dislocation density and microstrain were found to decrease as deposition time increased. Electrical properties showed that the deposited films are semiconducting films with electrical resistivity values of 1.54 × 105 Ω cm-1.83 × 104 Ω cm and electrical conductivity values of 6.30 × 10-6 S/cm-5.47 × 10-5 S/cm. The micrograph of the films showed that the films were made up of nanoparticles and nanofibres of different dimensions. Energy-Dispersive X-Ray Spectroscopy (EDS) spectra of the films confirmed the presence of cobalt, zinc, and selenium.

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“…Therefore, it is a very interesting material candidate for hydrogen storage. [8][9][10][11][12][13][14] In all of these materials, such as 2D graphene, the Si 2 BN monolayer has garnered a lot of attention for its potential use and application of hydrogen storage. [1][2][3][4] After taking inspiration from the above work, we have performed a detailed study on the structure, electronic, and optical properties of functionalized graphenelike solid Si 2 BN QD.…”

Section: Introductionmentioning

confidence: 99%

The influence of edge structure on the optoelectronic properties of Si2BN quantum dot

Mahida

Singh

Sonvane

et al. 2019

Journal of Applied Physics

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In recent work, we have investigated the electronic and optical properties of pristine and functionalized Si 2 BN quantum dots (QDs) using first-principles calculations. Due to the edge functionalization, Si 2 BN QDs have binding energies of −0.96 eV and −2.08 eV per hydrogen atom for the adsorption of single and double hydrogen atoms, respectively. These results reveal the stability and the bonding nature of hydrogen at the edges of Si 2 BN QD. In particular, the charge transfer between hydrogen and other atoms is explicitly increased. The electronic band structure of pristine Si 2 BN QD shows a metallic behavior with a finite number of electronic states in the density of states at the Fermi level. The frequency-dependent optical properties, such as refractive index, extinction coefficient, absorption coefficient, electron energy loss spectra, and reflectivity, are computed for both the parallel and perpendicular components of electric field polarization. The higher absorption was found in the infrared regime. The present study shows that the functionalization of Si 2 BN QD by two hydrogen atoms is energetically stable. It offers a promising application of Si 2 BN QD, which can be used in optical nanodevices such as photodetectors and biomedical imagination.

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Electronic structures and optical properties of TM (Cr, Mn, Fe or Co) atom doped ZnSe nanosheets

Abstract: The electronic structures and optical properties of pristine and transition-metal (TM) atom doped ZnSe nanosheets (ZnSeNSs) have been studied based on first-principles calculations.

Cited by 19 publications

References 29 publications

First‐Principles Study on the Electronic, Magnetic, and Optical Properties in TM Atom Doped Cadmium Sulfide Nanosheets

First‐Principles Study on the Electronic, Magnetic, and Optical Properties in TM Atom Doped Cadmium Sulfide Nanosheets

Properties of Electrosynthesized Cobalt Doped Zinc Selenide Thin Films Deposited at Varying Time

The influence of edge structure on the optoelectronic properties of Si2BN quantum dot

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