First Principles Study Of Electronic Structures Of Direct Band Gap Semiconductors, Graphite Fluorides

2002 ◽  
Vol 388 (1) ◽  
pp. 137-140
Author(s):  
Yoshiteru Takagi ◽  
Koichi Kusakabe
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
Direct Band Gap ◽  
First Principles Study ◽  
Direct Band

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

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.

Mechanical properties of monolayer penta-graphene and phagraphene: a first-principles study

2016 ◽  
Vol 18 (38) ◽  
pp. 26736-26742 ◽  
Author(s):  
Hao Sun ◽  
Sankha Mukherjee ◽  
Chandra Veer Singh
Keyword(s):  
Mechanical Properties ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Direct Band Gap ◽  
First Principles Study ◽  
Direct Band

Two new graphene allotropes, penta-graphene and phagraphene, have been proposed recently with unique electronic properties,e.g.quasi-direct band gap, direction-dependent Dirac cones and tunable Fermi velocities.

Indirect-Direct Band Gap Transition by Van Der Waals Interaction Engineering in MoS2/WS2 Bilayer Heterojunction

2014 ◽  
Vol 614 ◽  
pp. 70-74 ◽  
Author(s):  
Hai Ning Cao ◽  
Zhi Ya Zhang ◽  
Ming Su Si ◽  
Feng Zhang ◽  
Yu Hua Wang
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Direct Band Gap ◽  
The Density Functional Theory ◽  
Direct Band ◽  
Electric Filed

First principles calculations based on the density functional theory (DFT) are employed to estimate the electronic structures of bilayer heterostructure of MoS2/WS2. The dependences of the band structures on external electric field and interlayer separation are evaluated. The external electric filed induces a semiconductor-metal transition. At the same time, a larger interlayer separation, corresponding to a weaker interlayer interaction, makes an indirect-direct band gap transition happen for the heterojunction. Our results demonstrate that electronic structure tailoring of two-dimensional layered materials should include both spatial symmetry control and interlayer vdW interactions engineering.

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.

Penta-MX2 (M = Ni, Pd and Pt; X = P and As) monolayers: direct band-gap semiconductors with high carrier mobility

2019 ◽  
Vol 7 (12) ◽  
pp. 3569-3575 ◽  
Author(s):  
Shifeng Qian ◽  
Xiaowei Sheng ◽  
Xian Xu ◽  
Yuxiang Wu ◽  
Ning Lu ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Carrier Mobility ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Ring Network ◽  
Direct Band Gap ◽  
Direct Band ◽  
High Carrier Mobility ◽  
High Carrier

Two-dimensional binary MX2 (M = Ni, Pd and Pt; X = P and As) exhibiting a beautiful pentagonal ring network is discussed through first principles calculations.

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