scholarly journals Strain-tunable electronic and optical properties of BC3monolayer

RSC Advances ◽  
2018 ◽  
Vol 8 (3) ◽  
pp. 1686-1692 ◽  
Author(s):  
Yang Zhang ◽  
Zhi-Feng Wu ◽  
Peng-Fei Gao ◽  
Dang-Qi Fang ◽  
Er-Hu Zhang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Structural Stability ◽  
Optoelectronic Devices ◽  
Great Promise ◽  
Electronic And Optical Properties ◽  
Tunable Band Gap

The BC3monolayer holds great promise in the applications of nanoelectronic and optoelectronic devices due to its good structural stability, moderate and tunable band gap, and strain-controllable optical properties.

scholarly journals Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Muhammad Faizan ◽  
K. C. Bhamu ◽  
Ghulam Murtaza ◽  
Xin He ◽  
Neeraj Kulhari ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Dielectric Constants ◽  
Maximum Efficiency ◽  
Exchange Potential ◽  
Double Perovskites ◽  
Electronic And Optical Properties

AbstractThe highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

scholarly journals First-Principles Study on the Stabilities, Electronic and Optical Properties of GexSn1-xSe Alloys

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 876 ◽  
Author(s):  
Qi Qian ◽  
Lei Peng ◽  
Yu Cui ◽  
Liping Sun ◽  
Jinyan Du ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Future Application ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
The Future

We systematically study, by using first-principles calculations, stabilities, electronic properties, and optical properties of GexSn1-xSe alloy made of SnSe and GeSe monolayers with different Ge concentrations x = 0.0, 0.25, 0.5, 0.75, and 1.0. Our results show that the critical solubility temperature of the alloy is around 580 K. With the increase of Ge concentration, band gap of the alloy increases nonlinearly and ranges from 0.92 to 1.13 eV at the PBE level and 1.39 to 1.59 eV at the HSE06 level. When the Ge concentration x is more than 0.5, the alloy changes into a direct bandgap semiconductor; the band gap ranges from 1.06 to 1.13 eV at the PBE level and 1.50 to 1.59 eV at the HSE06 level, which falls within the range of the optimum band gap for solar cells. Further optical calculations verify that, through alloying, the optical properties can be improved by subtle controlling the compositions. Since GexSn1-xSe alloys with different compositions have been successfully fabricated in experiments, we hope these insights will contribute to the future application in optoelectronics.

Tunable band gap of layered semiconductor Zn3In2S6 under pressure

2022 ◽  
Author(s):  
Resta A. Susilo ◽  
Yu Liu ◽  
Hongwei Sheng ◽  
Hongliang Dong ◽  
Raimundas Sereika ◽  
...  
Keyword(s):  
Band Gap ◽  
Optoelectronic Devices ◽  
Layered Semiconductor ◽  
Tuning Parameters ◽  
Tunable Band Gap

Band gap is an important property of a semiconductor, and a candidate material with highly tunable band gap under external tuning parameters will offer wider applications in optoelectronic devices and...

Janus MoSSe Nanotubes: Tunable Band Gap and Excellent Optical Properties for Surface Photocatalysis

2018 ◽  
Vol 1 (10) ◽  
pp. 1800082 ◽  
Author(s):  
Zhen-Kun Tang ◽  
Bo Wen ◽  
Mingyang Chen ◽  
Li-Min Liu
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Tunable Band Gap

Structural Electronic and Optical Properties of MgO, CaO and SrO Binary Compounds: Comparison Study

2016 ◽  
Vol 257 ◽  
pp. 123-126 ◽  
Author(s):  
Salima Labidi ◽  
Jazia Zeroual ◽  
Malika Labidi ◽  
Kalthoum Klaa ◽  
Rachid Bensalem
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Alternative Form ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic And Optical Properties ◽  
Optical Dielectric Constant ◽  
Reported Data

First-principles calculations for electronic and optical properties under pressure effect of MgO, SrO and CaO compounds in the cubic structure, using a full relativistic version of the full-potential augmented plane-wave (FP-LAPW) method based on density functional theory, within the local density approximation (LDA) and the generalized gradient approximation (GGA), have been reported. Furthermore, band structure calculations have been investigated by the alternative form of GGA proposed by Engel and Vosko (GGA-EV) and modified by Becke-Johnson exchange correlation potential (MBJ-GGA). All calculated equilibrium lattices, bulk modulus and band gap at zero pressure are find in good agreement with the available reported data. The pressure dependence of band gap and the static optical dielectric constant are also investigated in this work.

scholarly journals The structural, electronic and optical properties of γ-glycine under pressure: a first principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3877-3883 ◽  
Author(s):  
Aaron Mei ◽  
Xuan Luo
Keyword(s):  
Optical Properties ◽  
Amino Acid ◽  
Band Gap ◽  
First Principles ◽  
Linear Optics ◽  
Electronic And Optical Properties ◽  
Non Linear Optics ◽  
First Principles Study ◽  
Non Linear

The crystallized amino acid γ-glycine is a large band gap insulator that shows promise in the fields of photonics and non-linear optics.

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