Why buckled silicene has an acoustic-optical gap in phonon dispersion while planar graphene does not? Is this related to the crystal structure? Is there any analytical model for it? Thanks a lot!!
Can this be related to bond characteristic or electronic structure?
10 November 2016 1,421 5 View
I am in search of a modified Hummer's method, which can be used to synthesis graphene oxide within 6-8 hours. As I am a student it is not allowed for us to work after 5 in the laboratory. So I am...
01 August 2024 8,368 2 View
Dear all! Oxygen vacancies do raise negatively the Fermi level by increasing the negative charge in the semiconductor crystal structure. In the case of n-type semiconductors, I wonder if this...
30 July 2024 8,339 2 View
The starting material is a finely ground powder. Some particles contain more graphene than others.
30 July 2024 3,978 2 View
how to fix this error, from phq_readin : error # 1 DFPT with the Blochl correction is not implemented I am attaching my ph.in file.
23 July 2024 4,649 2 View
I'm making quantum well with 2 different bandgap materials, but I'm not sure quantum confinement effect was occurred because the well width is ~ 60 nm. How can I make sure that effect? Is there...
02 July 2024 8,426 1 View
I know the work function and band gap of each monolayer and heterostructure. I calculated mulliken electronegativity(X) of Sc2CO2 and Bluep. From that i found Ev = X- 4.5+Eg Ec = Ev-Eg, where Eg...
28 June 2024 9,360 0 View
Please, can any one inform us about risks of graphene and graphene oxide as a factor of cancer growth?
28 June 2024 6,815 4 View
I have seen during DFT calculation some authors comment that LDA/GGA functional overestimates/underestimates the band gap/lattice constant of some materials. Before going to the main calculation,...
25 June 2024 3,412 9 View
UV-Visible NIR analysis
20 June 2024 9,056 3 View
Dear all, I want to calculate the phonon dispersion of 4CNR-1-0 (structure is in Fig. 2 (b) in this article Designing coved graphene nanoribbons with charge carrier mob... ) and then calculate...
17 June 2024 6,911 2 View