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.

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

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.

FIRST-PRINCIPLES CALCULATIONS FOR THE STRUCTURAL AND ELECTRONIC PROPERTIES OF ScxAl1-xN ALLOYS

2013 ◽  
Vol 24 (10) ◽  
pp. 1350074 ◽  
Author(s):  
REZEK MOHAMMAD ◽  
ŞENAY KATIRCIOĞLU
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Rock Salt ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Direct Band Gap ◽  
Near Ultraviolet ◽  
Structural And Electronic Properties ◽  
Direct Band

The first-principles calculations based on Density Functional Theory (DFT) within generalized gradient approximation (GGA) of Engel–Vosko–Perdew–Wang and modified exact exchange potential of Becke–Johnson have been introduced for the structural and electronic properties of the Sc x Al 1-x N alloys, respectively. The present lattice constants calculated for the ScAlN alloys and the end compounds ( AlN and ScN ) are found to be in very good agreement with the available experimental and theoretical ones. The stable ground state structures of the Sc x Al 1-x N alloys are determined to be wurtzite for the Sc concentration less than ~0.403 and rock-salt for the higher Sc concentrations. The present electronic band structure calculations within Becke–Johnson scheme are found to be capable of providing energy band gaps of the AlN and ScN compounds very close to the ones of the available experiments and expensive calculations. According to the calculations of Becke–Johnson potential, the Sc x Al 1-x N alloys in the wurtzite and zinc-blende structures are direct band gap materials for the Sc concentrations in the ranges of (0.056 ≤ x ≤ 0.833) and (0.03125 ≤ x ≤ 0.0625, 0.375 ≤ x ≤ 0.96875), respectively. However, the ScAlN alloys in the rock-salt phase are determined to be direct band gap materials for total range of the Sc concentration considered in this work. While the energy gaps of the RS- AlScN alloys are found to be extending from near ultraviolet to near infrared with a large (negative) bowing, the ones of the WZ- AlScN and ZB- AlScN alloys are determined to be varying in a small energy range around near ultraviolet with a small (negative) bowing.

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