scholarly journals Band gap tuning from an indirect EuGa2S4 to a direct EuZnGeS4 semiconductor: syntheses, crystal and electronic structures, and optical properties

RSC Advances ◽  
2017 ◽  
Vol 7 (9) ◽  
pp. 5039-5045 ◽  
Author(s):  
Yang Chi ◽  
Sheng-Ping Guo ◽  
Huai-Guo Xue
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Electronic Structures ◽  
Direct Band Gap ◽  
Simple Substitution ◽  
Direct Band ◽  
Indirect Band Gap ◽  
Band Gap Tuning

Novel EuZnGeS4, with a direct band gap, can be obtained via simple substitution from EuGa2S4, with an indirect band gap.

scholarly journals Stable GaSe-Like Phosphorus Carbide Monolayer with Tunable Electronic and Optical Properties from Ab Initio Calculations

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 1937 ◽  
Author(s):  
Xiaolin Cai ◽  
Zhili Zhu ◽  
Weiyang Yu ◽  
Chunyao Niu ◽  
Jianjun Wang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Electronic Structures ◽  
Density Functional ◽  
Promising Candidate ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Direct Band Gap ◽  
Direct Band ◽  
Indirect Band Gap

On the basis of density functional theory (DFT) calculations, we propose a stable two-dimensional (2D) monolayer phosphorus carbide (PC) with a GaSe-like structure, which has intriguing electronic and optical properties. Our calculated results show that this 2D monolayer structure is more stable than the other allotropes predicted by Tománek et al. [Nano Lett., 2016, 16, 3247–3252]. More importantly, this structure exhibits superb optical absorption, which can be mainly attributed to its direct band gap of 2.65 eV. The band edge alignments indicate that the 2D PC monolayer structure can be a promising candidate for photocatalytic water splitting. Furthermore, we found that strain is an effective method used to tune the electronic structures varying from direct to indirect band-gap semiconductor or even to metal. In addition, the introduction of one carbon vacancy in such a 2D PC structure can induce a magnetic moment of 1.22 µB. Our findings add a new member to the 2D material family and provide a promising candidate for optoelectronic devices in the future.

SHIFT OF BAND GAP FROM DIRECT TO INDIRECT AND OPTICAL RESPONSE OF LiF UNDER PRESSURE

2013 ◽  
Vol 27 (09) ◽  
pp. 1350061 ◽  
Author(s):  
A. SAJID ◽  
G. MURTAZA ◽  
A. H. RESHAK
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Band Gap ◽  
Lithium Fluoride ◽  
Pressure Range ◽  
Pressure Effect ◽  
Indirect Transition ◽  
Direct Band Gap ◽  
Direct Band ◽  
Indirect Band Gap

We hereby are reporting the transition pressure at which lithium fluoride ( LiF ) compound transforms from direct band gap to indirect band gap insulator on the basis of FP-LAPW calculations. The fundamental band gap of LiF compound suffers direct to indirect transition at a pressure of 70 GPa. The study of the pressure effect on the optical properties e.g. dielectric function, reflectivity, refractive index and optical conductivity of LiF in the pressure between 0–100 GPa, shows that this pressure range is very critical for LiF compound as there are significant changes in the optical properties of this compound.

Electronic structures and optical properties of IV A elements-doped 3C-SiC from density functional calculations

2018 ◽  
Vol 32 (32) ◽  
pp. 1850389 ◽  
Author(s):  
Xuefeng Lu ◽  
Tingting Zhao ◽  
Xin Guo ◽  
Meng Chen ◽  
Junqiang Ren ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Electronic Structures ◽  
Density Functional ◽  
Visible Region ◽  
First Principles Calculation ◽  
Charge Difference Density ◽  
Direct Band ◽  
Density Analysis ◽  
Indirect Band Gap

Electronic structures and optical properties of IV A elements (Ge, Sn and Pb)-doped 3C-SiC are investigated by means of the first-principles calculation. The results reveal that the structure of Ge-doped system is more stable with a lower formation energy of 1.249 eV compared with those of Sn- and Pb-doped 3C-SiC systems of 3.360 eV and 5.476 eV, respectively. Doping of the IV A elements can increase the band gap, and there is an obvious transition from an indirect band gap to a direct band gap. Furthermore, charge difference density analysis proves that the covalent order of bonding between the doping atoms and the C atoms is Ge–C [Formula: see text] Sn–C [Formula: see text] Pb–C, which is fully verified by population values. Due to the lower static dielectric constant, the service life of 3C-SiC dramatically improved in production practice. Moreover, the lower reflectivity and absorption peak in the visible region, implying its wide application foreground in photoelectric devices.

scholarly journals Strain and Electric Field Modulated Indirect to Direct Band Transition of Monolayer GaInS2

2021 ◽  
Author(s):  
Atanu Betal ◽  
Jayanta Bera ◽  
Satyajit Sahu
Keyword(s):  
Optical Properties ◽  
Electric Field ◽  
Band Gap ◽  
Density Functional ◽  
Compressive Strain ◽  
Direct Band Gap ◽  
Td Dft ◽  
Direct Band ◽  
Band Transition ◽  
Indirect Band Gap

Abstract Strain and electric field dependent electronic and optical properties have been calculated using density functional theory (DFT) and time-dependent DFT (TD-DFT) for GaInS2 monolayer. GaInS2 monolayer shows an indirect band gap of 1.79 eV where valance band maxima (VBM) and conduction band maxima (CBM) rest between K and Γ point and at Γ point, respectively. Under a particular tensile strain (8%), a phase change from semiconductor to semimetal has been noticed. While at 4% compressive strain, the material changes from indirect to direct band gap of 2.22 eV having VBM and CBM at Γ point. With further increase in compressive strain, CBM shifted from Γ to M point, which leads to an indirect band gap again. The electric field also affects the band structure of monolayer GaInS2 and shows the transition between indirect to direct band gap at positive electric field of 4 V/nm, which acts normal to the surface. The strain-dependent optical properties are also calculated, which suggests that the absorption coefficient increases with compressive strain.

Electronic and optical properties of Janus Monolayers MoXB2(X=S,Se): First-principles prediction

2021 ◽  
Author(s):  
Qingwen Lan ◽  
Changpeng Chen ◽  
Tian Qin
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Band Gap ◽  
Direct Band ◽  
Indirect Band Gap ◽  
The Stability ◽  
Optical Calculation

By means of comprehensive first-principles calculations, we studied the geometric structure, the stability and electronic properties of the new two-dimensional(2D) Janus MoXB2(X=S, Se) monolayers. Our calculations demonstrated that the predicted Janus MoXB2 monolayers are all stable semiconductors with direct band gap. In this paper, we focus on impacts upon the electronic and optical properties of the MoXB2 monolayers under the different biaxial strains. With the compressive stress increases, the MoXB2 monolayers would become indirect band gap semiconductors, and then behave as semimetal. While under tensile strain, MoXB2 still maintain direct band gap. In addition, the optical calculation shows that biaxial strain leads to blue shifts in the optical absorption and reflectivity. The result indicates that MoXB2 may be promised nano candidate materials in optoelectronic devices.

Optical Studies of Poly (N-Carbazole) (PVK) Blending with Polyvinylpyrrolidone (PVP) Using Tauc/Davis-Mott Model

2013 ◽  
Vol 652-654 ◽  
pp. 527-531 ◽  
Author(s):  
A.N. Alias ◽  
T.I. Tunku Kudin ◽  
Z.M. Zabidi ◽  
M.K. Harun ◽  
Ab Malik Marwan Ali ◽  
...  
Keyword(s):  
Band Gap ◽  
Urbach Energy ◽  
Quartz Substrate ◽  
Optical Studies ◽  
Direct Band Gap ◽  
Mott Model ◽  
Blended Polymer ◽  
Electronic Parameters ◽  
Direct Band ◽  
Indirect Band Gap

The optical absorption spectra of blended poly (N-carbazole) (PVK) with polyvinylpyrrolidone (PVP) in various compositions are investigated. A doctor blade technique was used to coat the blended polymer on a quartz substrate. The electronic parameters such as absorption edge (Ee), allowed direct band gap (Ed), allowed indirect band gap (Ei), Urbach edge (Eu) and steepness parameter (γ) were calculated using Tauc/Davis-Mott Model. The results reveal that the Ee, Ed and Ei increase with increasing of PVP ratio. There also have variation changing in Urbach energy and steepness parameter.

scholarly journals Biaxial strain modulated the electronic structure of hydrogenated 2D tetragonal silicene

RSC Advances ◽  
2019 ◽  
Vol 9 (72) ◽  
pp. 42245-42251
Author(s):  
Haoran Tu ◽  
Jing Zhang ◽  
Zexuan Guo ◽  
Chunyan Xu
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Biaxial Strain ◽  
Direct Band Gap ◽  
Direct Band ◽  
Indirect Band Gap

Hydrogenation can open the band gap of 2D tetragonal silicene, α-SiH is semiconductors with a direct band gap of 2.436 eV whereas β-SiH is indirect band gap of 2.286 eV. The band gap of α-SiH, β-SiH and γ-SiH can be modulated via biaxial strain.

LASER-INDUCED MULTIPHOTON PHOTOCONDUCTIVITY IN DIRECT AND INDIRECT BAND GAP CRYSTALS USING Z-SCAN TECHNIQUE

2009 ◽  
Vol 23 (23) ◽  
pp. 2783-2789 ◽  
Author(s):  
ARUN GAUR ◽  
D. K. SHARMA ◽  
K. S. SINGH ◽  
NAGESHWAR SINGH
Keyword(s):  
Absorption Coefficient ◽  
Band Gap ◽  
Laser Pulses ◽  
Beam Waist ◽  
Photon Absorption ◽  
Nanosecond Laser ◽  
Direct Band Gap ◽  
Direct Band ◽  
Nanosecond Laser Pulses ◽  
Indirect Band Gap

Nanosecond laser pulses have employed the photoconductive Z-scan technique. Photoconductivity traces measured by moving the sample across the laser beam waist were used for measuring two and three-photon absorption processes. The value of the three-photon absorption coefficient β3=9.6×10-10 cm 3/ GW 2 in the case of direct, and 8.96×10-12 cm 3/ GW 2 and 5.0×10-12 cm 3/ GW 2 in the case of indirect band gap crystals have been estimated from a comparison of traces measured by exciting the sample with the first and second harmonics of Nd : YAG laser. The low value of β3 in the case of indirect band gap crystals compared to direct band gap crystals is attributed to phonon-assisted transitions.

Sign in / Sign up

Export Citation Format

Share Document