Optical properties of SiC nanocages: ab initio study

Javan, Masoud Bezi

doi:10.1007/s00339-013-7633-3

Cited by 19 publications

(6 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The highest first hyperpolarizabilities obtained for M out @C 24 N 24 and M int @ C 24 N 24 were 1242 au and 4772 au, respectively (Song et al, 2017). Stable Si 12 C 12 nanocage has been observed theoretically and has many applications in optical communication, optical data storage, laser devices, and optical computing (Pochet et al, 2010;Javan, 2013;Duan and Burggraf, 2015). Theoretical investigation of alkali metals (M Li, Na, and K) doping on Si 12 C 12 nanocage was carried out.…”

Section: Alkali Metal Doped Nanocagesmentioning

confidence: 99%

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

et al. 2021

View full text Add to dashboard Cite

Nonlinear optical (NLO) materials have spanned a large area of science and technology owning to their potential applications in optoelectronics. The invention of the first Ruby laser has sparked a fresh interest in the area of nonlinear optics. The computational designing and experimental synthesis of organic and inorganic NLO materials with higher order nonlinearities come into vogue in the field of materials science. To date, several strategies including metal ligand framework, push pull mechanism, diradical character, and so on have been devised to enhance the NLO response of materials. In addition, introduction of diffuse excess electrons is an efficient approach to design noncentrosymmetric materials for nonlinear optics. The current review highlights a systematic array of different computational studies (covering the last decade of intensive research work) for the theoretical designing of NLO materials. In the present review, theoretical designing from the simplest NLO material to the complex alkali, alkaline earth, transition, and superalkali doped nanomaterials is summarized. The emergence of excess electrons strategy has played a pivotal role in enhancing the NLO properties especially hyperpolarizabilities. We expect that this review will provide a better understanding of the NLO responses of nanoclusters, paving the way for the advancement of hi-tech NLO materials to meet the real challenges in optoelectronics.

show abstract

Section: Alkali Metal Doped Nanocagesmentioning

confidence: 99%

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

et al. 2021

View full text Add to dashboard Cite

show abstract

“…The 4H-SiC with high electron mobility is often used as power devices [4,5]. SiC exhibits the abundant structures due to the multiple bonding states (sp, sp 2 , sp 3 ) between carbon and silicon atoms, such as the zero-dimensional nanocages [6], onedimensional (1D) nanotubes, nanorods and nanowires [7][8][9][10][11], two-dimensional (2D) monolayer structures (Tetra-SiC and Penta-SiC 5 monolayer [12,13]) and three-dimensional (3D) crystal structures. Generally, the cubic, hexagonal or rhombohedral crystal structures are composed of binary Si-C layers stacked in different ways along [1 1 1] and [0 0 0 1] planes, such as 3C-SiC, 2H-SiC, 4H-SiC, 6H-SiC, 15R-SiC and 21R-SiC etc [14].…”

Section: Introductionmentioning

confidence: 99%

Novel polymeric phases proposed by cold-pressing SiC tubes

Wang

Liu

et al. 2022

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

A detailed structural evolution behavior of SiC SWNTs under high-pressure is studied by using density functional theory (DFT). We proposed four new polymeric phases (hP4-SiC, hP48-SiC, oI32-SiC and oA40-SiC), which possess the high stability, outstanding electronic and mechanical properties. The hP4-SiC, hP48-SiC and oA40-SiC are indirect band gap semiconductors, while the oI32-SiC is direct band gap semiconductor. The exhibited suitable band gap (~ 3.1 eV) allows hP4-SiC, hP48-SiC, oI32-SiC and oA40-SiC as the potential blue-laser diodes materials. The Si-C bond in four new structures is the strong covalent bond in sp3 hybridization, which results in their high stability and high hardness. The exhibited high decomposition temperature and high hardness make them as the potential high temperature abrasive materials. The stacking way of different rings in structures and atomic arrangement configurations of C and Si atoms in rings induce the anisotropic stiffness of polymeric structures. The analysis of XRD, Raman and IR spectra is performed for a guideline of their synthesis in experiment. These results would help to understand the structural evolution of SiC SWNTs under high pressure while contribute to develop the high hardness and high temperature devices.

show abstract

“…Stable clusters with new properties can be used as structural units for synthesizing cluster-assembled materials [27][28][29][30], which are novel nanomaterials with potentially far-reaching technological applications in the future. Time-dependent DFT (TDDFT) calculations have shown that semiconductor clusters, such as stoichiometric Zn n O n (n=1-16, 24, 36) [31], Si n C n (n=12, 16,20,30,35,60) [32,33], and B n (n=2-20, 38, 40) [34] clusters, have unique optical properties. Nagare et al [31] systematically investigated the optical and electronic characteristics of Zn n O n (n=1-16, 24, 36) clusters via TDDFT calculations.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on the structural, electronic, and optical properties of B_nC_n (n = 1–13) clusters

Chen

Zhang

Song

et al. 2020

Mater. Res. Express

View full text Add to dashboard Cite

We applied density functional theory (DFT) calculations to investigate the low-energy geometries and electronic characteristics of stoichiometric B n C n (n=1-13) clusters. We performed harmonic vibration frequency analysis to ensure that the ground-state isomers are the real local minima. B n C n clusters tend to evolve from planar and annular structures to quasiplanar bowl structures to maintain the lowest structural energy as cluster size n increases. The clusters with even n have large HOMO-LUMO gaps and high stability. We used the time-dependent DFT (TDDFT) calculations to acquire the optical absorption spectra for the lowest-energy B n C n (n=4, 6, 8, 10, 12) clusters. The clusters exhibit strong absorption in the ultraviolet region. With the increasement of n, the absorption of clusters, particularly that of the B 8 C 8 cluster, intensifies in the visible region. Therefore, the clusters investigated in this work can be used to fabricate novel two-dimensional materials for visible-light absorption and have potential applications in various fields, such as catalysis.

show abstract

Optical properties of SiC nanocages: ab initio study

Cited by 19 publications

References 49 publications

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

Novel polymeric phases proposed by cold-pressing SiC tubes

Theoretical study on the structural, electronic, and optical properties of B_nC_n (n = 1–13) clusters

Contact Info

Product

Resources

About

Optical properties of SiC nanocages: ab initio study

Cited by 19 publications

References 49 publications

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

Novel polymeric phases proposed by cold-pressing SiC tubes

Theoretical study on the structural, electronic, and optical properties of BnCn (n = 1–13) clusters

Contact Info

Product

Resources

About

Theoretical study on the structural, electronic, and optical properties of B_nC_n (n = 1–13) clusters