Tuning band gap and optical properties of SnX2 nanosheets: Hybrid functional studies

2016 ◽  
Vol 30 (10) ◽  
pp. 1650120 ◽  
Author(s):  
P. Guo ◽  
Y. W. Luo ◽  
Y. Jia
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Band Gap ◽  
Electronic Structures ◽  
Threshold Values ◽  
Hybrid Functional ◽  
Functional Studies ◽  
Quantum Size ◽  
Light Activity ◽  
Optical Applications

Based on hybrid functional calculations, the electronic structures and optical properties are investigated in the monolayer and bilayer tin dichalcogenides SnX2 (X = S and Se) nanosheets. Numerical results show that quantum size effects are obvious on the electronic structures and optical absorption in the SnS2 and SnSe2 nanosheets. The band gap values increase when the nanosheets layer numbers decrease. Moreover, for SnSe2 nanosheet, the optical absorption coefficients are high and its threshold values lie in the visible light activity range. These results are interesting and indicate that SnS2 and SnSe2 nanosheets may serve as the promising candidates for visible optical applications.

Electronic and optical properties of CsPb2Br5: A first-principles study

2019 ◽  
Vol 33 (22) ◽  
pp. 1950266 ◽  
Author(s):  
Mingge Jin ◽  
Zhibing Li ◽  
Feng Huang ◽  
Weiliang Wang
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Visible Light ◽  
Band Gap ◽  
First Principles ◽  
First Principles Calculations ◽  
Hybrid Functional ◽  
Electronic And Optical Properties ◽  
Optical Absorbance ◽  
Indirect Band Gap

There are conflicting understandings of the electronic and optical properties of CsPb2Br5. We investigated the electronic and optical properties of CsPb2Br5 with first-principles calculations. It is confirmed that CsPb2Br5 is a semiconductor with an indirect band gap of 3.08 eV at GGA/PBE level and 3.72 eV at the HSE06 hybrid functional level. The PBE results demonstrate that the inclusion of SOC slightly reduces the band gap. We calculate the optical absorbance/emission spectrum of CsPb2Br5. It is found the optical absorption edges locate at 360–380 nm, shorter than the wavelength of visible light. Our results support the experimental results of Li et al. [Chem. Commun. 52 (2016) 11296] and Zhang et al. [J. Mater. Chem. C 6 (2018) 446].

scholarly journals Comparative Study on Electronic Structure and Optical Properties of α-Fe2O3, Ag/α-Fe2O3 and S/α-Fe2O3

Metals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 424
Author(s):  
Cuihua Zhao ◽  
Baishi Li ◽  
Xi Zhou ◽  
Jianhua Chen ◽  
Hongqun Tang
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Electronic Structures ◽  
Density Functional ◽  
Peak Strength ◽  
Visible Range ◽  
High Symmetry ◽  
Functional Theory ◽  
Optical Absorption Peak ◽  
Calculation Results

The electronic structures and optical properties of pure, Ag-doped and S-doped α-Fe2O3 were studied using density functional theory (DFT). The calculation results show that the structure of α-Fe2O3 crystal changes after Ag and S doping, which leads to the different points of the high symmetry of Ag-doped and S-doped α-Fe2O3 with that of pure α-Fe2O3 in the energy band, as well as different Brillouin paths. In addition, the band gap of α-Fe2O3 becomes smaller after Ag and S doping, and the optical absorption peak shifts slightly toward the short wavelength, with the increased peak strength of S/α-Fe2O3 and the decreased peak strength of Ag/α-Fe2O3. However, the optical absorption in the visible range is enhanced after Ag and S doping compared with that of pure α-Fe2O3 when the wavelength is greater than 380 nm, and the optical absorption of S-doped α-Fe2O3 is stronger than that of Ag-doped α-Fe2O3.

Visible Electro- and Photoluminescence from Porous Silicon and its Related Optoelectronic Properties

1991 ◽  
Vol 256 ◽  
Author(s):  
Nobuyoshi Koshida ◽  
Hideki Koyama
Keyword(s):  
Porous Silicon ◽  
Optical Absorption ◽  
Size Effect ◽  
Band Gap ◽  
Visible Region ◽  
Optoelectronic Properties ◽  
Porous Si ◽  
Quantum Size ◽  
Effect Model ◽  
Injection Type

ABSTRACTThe optoelectronic properties of porous Si (PS) are presented in terms of electroluminescence (EL), photoluminescence (PL), photoconduction (PC), and optical absorption. Observations of injection-type EL, efficient PL, band-gap widening, and photosensitivities In the visible region are consistent with the quantum size effect model in PS.

scholarly journals Development of the Morphology and the Band Gap Energy of Co–Si Nanofibers by Inserting Zirconium and Titanium with Dual Anions Intercalation Process

2019 ◽  
Vol 9 (22) ◽  
pp. 4775 ◽  
Author(s):  
Osama Saber ◽  
Nagih M. Shaalan ◽  
Aya Osama ◽  
Adil Alshoaibi
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Optical Materials ◽  
Band Gap Energy ◽  
Gap Energy ◽  
Intercalation Process ◽  
Trivalent Cations ◽  
Optical Applications ◽  
Double Hydroxides ◽  
First Time

The plate-like structure is the most familiar morphology for conventional layered double hydroxides (LDHs) in case their structures consist of divalent and trivalent cations in their layers. In this study, nanofibers and nanoneedles of Co–Si LDHs were prepared for the first time. By the inclusion of zirconium inside the nanolayers of LDH structures, their plates were formed and transformed to nanofibers. These nanofibers were modified by the insertion of titanium to build again plate-like morphology for the LDH structure. This morphology controlling was studied and explained by a dual anions intercalation process. The optical properties of Co–Si LDHs indicated that the incorporation of zirconium within their nanolayers decreased the band gap energy from 4.4 eV to 2.9 eV. Following the same behavior, the insertion of titanium besides zirconium within the nanolayers of Co–Si LDHs caused a further reduction in the band gap energy, which became 2.85 eV. Although there is no data for the optical properties of Co–Si LDHs in the literature, it is interesting to observe the low band gap energy for Co–Si LDHs to become more suitable for optical applications. These results concluded that the reduction of the band gap energy and the formation of nanofibers introduce new optical materials for developing and designing optical nanodevices.

Optical Properties and Electronic Structures of Sexithiophene

2010 ◽  
Vol 428-429 ◽  
pp. 475-478 ◽  
Author(s):  
Bao Gai Zhai ◽  
Yuan Ming Huang
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Ultraviolet Light ◽  
Organic Semiconductor ◽  
Electronic Structures ◽  
Light Emission ◽  
Visible Spectroscopy ◽  
Time Resolved ◽  
Pump And Probe ◽  
Green Photoluminescence

The optical properties and electronic structures of an organic semiconductor sexithiophene have been investigated with ultraviolet-visible spectroscopy, cw photospectroscopy and time-resolved photospectroscopy, respectively. Sexithiophene in dilute tetrahydrofuran solutions can absorb photons at 400 nm while it can give off strong green photoluminescence at 550 nm under the excitation of 325 nm ultraviolet light. With the assistance of calculated electronic structures and pump-and-probe characterization, our results indicate that both the optical absorption and the light emission of the sexithiophene are controlled by the p-conjugation of the oligothiophene.

First-principles studies on electronic structures and optical properties of two-dimensional Sn1−xTi(Zr)xS2 alloys

2018 ◽  
Vol 32 (07) ◽  
pp. 1850092 ◽  
Author(s):  
Dandan Li ◽  
Juan Du ◽  
Qian Zhang ◽  
Congxin Xia ◽  
Shuyi Wei
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
Threshold Energy ◽  
Ternary Alloys ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Experimental Conditions ◽  
Part Formula

Through first-principles calculations we study the electronic structures and optical properties of two-dimensional (2D) Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys. The results indicate that the band gap value of Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys is decreased continuously when Ti(Zr) concentration is increased, which is very beneficial to optoelectronic devices applications. Moreover, the static dielectric constant is increased when the Ti(Zr) concentration is increased in the 2D Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys. In addition, we also calculate the imaginary part [Formula: see text] dispersion of Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys along the plane with different Ti(Zr) concentrations. The threshold energy values decrease with increasing Ti(Zr) concentrations in the Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 ternary alloys. Moreover, the calculations of formation energy also indicate that these 2D alloys can be fabricated under some experimental conditions. These results suggest that Ti(Zr) substituting Sn atom is an efficient way to tune the band gap and optical properties of 2D SnS2 nanosheets.

The role of dysprosium ions on the physical and optical properties of lithium-borosulfophosphate glasses

2017 ◽  
Vol 31 (13) ◽  
pp. 1750101 ◽  
Author(s):  
Ibrahim Bulus ◽  
S. A. Dalhatu ◽  
R. Hussin ◽  
W. N. Wan Shamsuri ◽  
Y. A. Yamusa
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
Physical Parameters ◽  
Potential Candidate ◽  
Optical Absorption Spectra ◽  
Absorption Bands ◽  
X Ray ◽  
Nir Absorption ◽  
Optical Applications

Achieving outstanding physical and optical properties of borosulfophosphate glasses via controlled doping of rare earth ions is the key issue in the fabrication of new and highly-efficient glass material for diverse optical applications. Thus, the effect of replacing P2O5 by Dy2O3 on the physical and optical properties of Dy[Formula: see text]-doped lithium-borosulfophosphate glasses with chemical composition of 15Li2O–30B2O3–15SO3–[Formula: see text]P2O5–[Formula: see text]Dy2O3 (where 0.0 mol.% [Formula: see text] mol.%) has been investigated. The glass samples were synthesized from high-purity raw materials via convectional melt-quenching technique and characterized by X-ray diffraction (XRD), energy-dispersive X-ray spectrometry (EDX), density and UV–vis–NIR absorption measurements. The amorphous nature of the prepared glass samples was confirmed by XRD patterns whereas the EDX spectrum depicts elemental traces of O, C, B, S, P and Dy. The physical parameters such as density, refractive index, molar volume, polaron radius and field strength were found to vary nonlinearly with increasing Dy2O3 concentration. UV–vis–NIR absorption spectra revealed seven absorption bands with most dominant peak at 1269 nm (6H[Formula: see text]F[Formula: see text]H[Formula: see text]). From the optical absorption spectra, the optical bandgap and Urbach’s energy have been determined and are related with the structural changes occurring in these glasses with increase in Dy2O3 content. Meanwhile, the bonding parameters ([Formula: see text]) evaluated from the optical absorption spectra were found to be ionic in nature. The superior features exhibited by the current glasses nominate them as potential candidate for nonlinear optical applications.

Electronic structures and optical properties of cuprous oxide and hydroxide

2014 ◽  
Vol 1675 ◽  
pp. 185-190
Author(s):  
Yunguo Li ◽  
Cláudio M. Lousada ◽  
Pavel A. Korzhavyi
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Cuprous Oxide ◽  
Density Functional ◽  
Spent Nuclear Fuel ◽  
Energy Levels ◽  
Chemical Properties ◽  
Density Functional Theory Calculations ◽  
Hybrid Functional ◽  
Indirect Band Gap

ABSTRACTThe broad range of applications of copper, including areas such as electronics, fuel cells, and spent nuclear fuel disposal, require accurate description of the physical and chemical properties of copper compounds. Within some of these applications, cuprous hydroxide is a compound whose relevance has been recently discovered. Its existence in the solid-state form was recently reported. Experimental determination of its physical-chemical properties is challenging due to its instability and poop crystallinity. Within the framework of density functional theory calculations (DFT), we investigated the nature of bonding, electronic spectra, and optical properties of the cuprous oxide and cuprous hydroxide. It is found that the hybrid functional PBE0 can accurately describe the electronic structure and optical properties of these two copper(I) compounds. The calculated properties of cuprous oxide are in good agreement with the experimental data and other theoretical results. The structure of cuprous hydroxide can be deduced from that of cuprous oxide by substituting half Cu+ in Cu2O lattice with protons. Compared to Cu2O, the presence of hydrogen in CuOH has little effect on the ionic nature of Cu–O bonding, but lowers the energy levels of the occupied states. Thus, CuOH is calculated to have a wider indirect band gap of 2.73 eV compared with the Cu2O band gap of 2.17 eV.

Electronic Structure and Optical Properties of ZnO with Antisite Defects

2013 ◽  
Vol 341-342 ◽  
pp. 301-306
Author(s):  
X.J. Xie ◽  
W.H. Wang ◽  
L.Y. Li ◽  
X.G. Luo ◽  
Y.H. Cheng
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Optical Absorption ◽  
Electronic Structures ◽  
Low Energy ◽  
Visible Light Region ◽  
Optical Absorption Edge ◽  
Light Region ◽  
Level Shifts ◽  
Antisite Defects

We investigate the electronic structures and optical properties of ZnO with antisite defects OZn using the density function pseudopotential method. Our results show that the Fermi level shifts into the conduction band after introducing one or two OZn defects into ZnO supercell, indicating that the system displays a metallic-like characteristic. Moreover, the antisite defects lead to a redshift of the optical absorption edge and obvious optical absorption in the visible light region. Especially, the optical properties are influenced by the configurations of two OZn defects in our considered ZnO supercell. The strongest optical absorption occurs when the two defects are connected by-Zn-O-Zn-bond in the ab plane. These findings are possibly applicable for designing new optoelectronic and photoelectrochemical devices with improved low energy light absorption.

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