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Determination of formation and ionization energies of charged defects in two-dimensional materials
D Wang, D Han, XB Li, SY **
H Chen, Y Li, L Huang, J Li - The Journal of Physical Chemistry C, 2015 - ACS Publications
The structural, electronic, and magnetic properties of the GaS monolayer doped by 12
different kinds of atoms were investigated systemically using first-principles calculations. N is …
different kinds of atoms were investigated systemically using first-principles calculations. N is …
[HTML][HTML] Electronic and optical properties of α-InX (X= S, Se and Te) monolayer: Under strain conditions
Using ab initio study, the structural, electronic and optical properties of α-InX (X= S, Se and
Te) are investigated under tensile and compressive strain conditions. The results illustrate …
Te) are investigated under tensile and compressive strain conditions. The results illustrate …
Investigation of Structural, Electronic, and Optical Properties of Chalcogen‐Doped ZrS2: A DFT Analysis
The electrical and optical characteristics of a ZrS2 monolayer doped with chalcogen atoms
(O, Se, or Te), where dopants are introduced by substituting the S atom, are examined on …
(O, Se, or Te), where dopants are introduced by substituting the S atom, are examined on …
Theoretical Insights into Band Gap Tuning Through Cu Do** and Ga Vacancy in GaSe Monolayer: A First-Principles Perspective
R Behjatmanesh-Ardakani - Journal of Electronic Materials, 2024 - Springer
Gallium selenide (GaSe) has become increasingly popular in the field of optoelectronics due
to its suitable band gap. The layered structure of bulk crystal GaSe makes it easy to create a …
to its suitable band gap. The layered structure of bulk crystal GaSe makes it easy to create a …
First-principles computational exploration of ferromagnetism in monolayer GaS via substitutional do**
Using first-principles calculations, functionalization of the monolayer-GaS crystal structure
through N or Cr-do** at all possible lattice sites has been investigated. Our results show …
through N or Cr-do** at all possible lattice sites has been investigated. Our results show …