Indirect-to-direct band gap transition and optical properties of metal alloying of Cs2AgMxBr6 (M = Bi, In, Sb): Insights from the first principles

2019 ◽  
Vol 1148 ◽  
pp. 55-59 ◽  
Author(s):  
Yuqiu Jiao ◽  
Sainan Zhang ◽  
Zhenqing Yang ◽  
Guiwu Lu
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Direct Band Gap ◽  
Direct Band

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.

Strain-induced semimetal-to-semiconductor transition and indirect-to-direct band gap transition in monolayer 1T-TiS2

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 83876-83879 ◽  
Author(s):  
Chengyong Xu ◽  
Paul A. Brown ◽  
Kevin L. Shuford
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Plane Strain ◽  
Material Properties ◽  
First Principles ◽  
Tensile Strain ◽  
First Principles Calculations ◽  
Direct Band Gap ◽  
Direct Band ◽  
Uniform Plane

We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.

Transition from indirect to direct band gap in SiC monolayer by chemical functionalization: A first principles study

2020 ◽  
Vol 137 ◽  
pp. 106320 ◽  
Author(s):  
D.M. Hoat ◽  
Mosayeb Naseri ◽  
Nguyen N. Hieu ◽  
R. Ponce-Pérez ◽  
J.F. Rivas-Silva ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Chemical Functionalization ◽  
Direct Band Gap ◽  
First Principles Study ◽  
Direct Band

scholarly journals Stimulated Emission and Optical Properties of Solid Solutions of Cu(In,Ga)Se2 Direct Band Gap Semiconductors

2018 ◽  
Vol 85 (2) ◽  
pp. 267-273
Author(s):  
I. E. Svitsiankou ◽  
V. N. Pavlovskii ◽  
E. V. Lutsenko ◽  
G. P. Yablonskii ◽  
A. V. Mudryi ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Solid Solutions ◽  
Stimulated Emission ◽  
Direct Band Gap ◽  
Direct Band

scholarly journals Indirect-to-direct band gap transition and optical properties of metal alloys of Cs2Te1−xTixI6: a theoretical study

RSC Advances ◽  
2020 ◽  
Vol 10 (60) ◽  
pp. 36734-36740
Author(s):  
Diwen Liu ◽  
Wenying Zha ◽  
Rusheng Yuan ◽  
Benyong Lou ◽  
Rongjian Sa
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Theoretical Study ◽  
Metal Alloys ◽  
Double Perovskites ◽  
Direct Band Gap ◽  
Photovoltaic Applications ◽  
Direct Band

In recent years, double perovskites have attracted considerable attention as potential candidates for photovoltaic applications.

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.

First principles study of silicene symmetrically and asymmetrically functionalized with halogen atoms

RSC Advances ◽  
2016 ◽  
Vol 6 (98) ◽  
pp. 95846-95854 ◽  
Author(s):  
Wencheng Tang ◽  
Minglei Sun ◽  
Qingqiang Ren ◽  
Yajun Zhang ◽  
Sake Wang ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Tensile Strain ◽  
First Principles Calculations ◽  
Direct Band Gap ◽  
Halogen Atoms ◽  
First Principles Study ◽  
Direct Band

Using first principles calculations, we predicted that a direct-band-gap between 0.98 and 2.13 eV can be obtained in silicene by symmetrically and asymmetrically (Janus) functionalisation with halogen atoms and applying elastic tensile strain.

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