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Publications
Publications (8)
Since the discovery of graphene in 2004, the unique properties of two-dimensional materials have sparked intense research interest regarding their use as alternative materials in various photonic applications. Transition metal dichalcogenide monolayers have been proposed as transport layers in photovoltaic cells, but the promising characteristics o...
The rapid rollout of the next-generation network has sparked discussion about an entirely new set of optical techniques. To prepare the path for future wireless network growth, we must investigate the PHz band’s potential for supporting infrastructures. Engineered materials might play a perceptible role in designing such critical PHz band component...
Janus materials exhibit novel and interesting characteristics with a diversified potential applications. These owe to their unique property of structural asymmetry, which break the out-of-plane reflection and lead to a spontaneous electric field. This manuscript investigates a group-IV dichalcogenide Janus monolayer Ge2SeTe in detail for its thermo...
The discovery of 2-D Janus materials has accelerated the research and development of novel nanodevices for numerous applications. Owing to its unique properties of structural asymmetry, the 2D Janus monolayers are extensively expedited for an optoelectronic, piezoelectric, thermoelectric behavior of the materials. Motivated with this, we have explo...
It is found that many two-dimensional chalcogenides are exhibiting a superlative thermoelectric behavior because of their versatile characters in terms of stability, conductivity, bandgap tunability, etc. In this paper, the thermoelectric properties of monolayer Ge2Se2 have been calculated using first-principles calculations with all involved elect...
In this manuscript, we have investigated the electronic and optical properties of Stanene and hexagonal Boron Nitride (Sn/h-BN) heterostructure using the Projected Augmented Wave (PAW) method within the framework of density functional theory (DFT). van der Waals forces are also considered to counter the inter-layer interactions between Sn and h-BN....
The thermoelectric properties of a series of the polycrystalline samples of titanium dichalcogenides with partial substitution of Ti for Nb and S for Se were investigated. It was found that sintering of the samples improved the thermoelectric efficiency (ZT), and the maximum ZT was achieved at sintering temperature of 600°C. A further increase in t...
Questions
Questions (6)
Can anyone please help me to check the thermal stability of a monolayer with molecular dynamics simulation in quantum espresso?
I am trying to calculate the electronic properties of van der Waals heterostructure, calculations goes smoothly for self consistence (scf.in) but for nscf calculations i encountered with en error "Error in routine efermig (1): internal error, cannot bracket Ef". i tried to play with nbnd and cutoff energy and also with mixing beta but every time i got the same error.
I am attaching the nscf.in and nscf.out file herewith, please help me to resolve the issue.
I am using phono3py 1st time, my task is to calculate lattice thermal conductivity and relaxation time. I completed all the steps given in manual but at the end (in final step) i am getting an error. Please suggest me what to do, i am attaching the error message herewith
"(base) [shivani@localhost phosphorene]$ phono3py --pwscf --dim="3 3 1" -c pscf.in --mesh="150 150 1" --fc3 --fc2 --br >> kappa.dat
Traceback (most recent call last):
File "/home/shivani/.local/bin/phono3py", line 4, in <module>
__import__('pkg_resources').run_script('phono3py==1.14.3', 'phono3py')
File "/home/shivani/miniconda3/lib/python3.6/site-packages/pkg_resources/__init__.py", line 666, in run_script
self.require(requires)[0].run_script(script_name, ns)
File "/home/shivani/miniconda3/lib/python3.6/site-packages/pkg_resources/__init__.py", line 1446, in run_script
exec(code, namespace, namespace)
File "/home/shivani/.local/lib/python3.6/site-packages/phono3py-1.14.3-py3.6-linux-x86_64.egg/EGG-INFO/scripts/phono3py", line 802, in <module>
output_filename=output_filename)
File "/home/shivani/.local/lib/python3.6/site-packages/phono3py-1.14.3-py3.6-linux-x86_64.egg/phono3py/phonon3/__init__.py", line 554, in run_thermal_conductivity
log_level=self._log_level)
File "/home/shivani/.local/lib/python3.6/site-packages/phono3py-1.14.3-py3.6-linux-x86_64.egg/phono3py/phonon3/conductivity_RTA.py", line 68, in get_thermal_conductivity_RTA
log_level=log_level)
File "/home/shivani/.local/lib/python3.6/site-packages/phono3py-1.14.3-py3.6-linux-x86_64.egg/phono3py/phonon3/conductivity_RTA.py", line 523, in __init__
log_level=log_level)
File "/home/shivani/.local/lib/python3.6/site-packages/phono3py-1.14.3-py3.6-linux-x86_64.egg/phono3py/phonon3/conductivity.py", line 158, in __init__
log_level=self._log_level)
TypeError: __init__() got an unexpected keyword argument 'log_level'
Dear user,
I am trying to calculate nscf for a 2D material using qe -6.3. The structure get relaxed and scf is also seems to fine. While calculating the nscf, the calculation stopped with an error message...
"Error in routine efermig (1):
internal error, cannot bracket Ef ",
After looking for the various prospective solutions, i played with the input parameters such as, smearing, degauss, nband and Kpoints one by one, but still not getting the correct output. Can anybody please help ? I am attaching the input and output files herewith.
I am using BoltzTrap-1.2.5, while running {x_trans BoltzTrap} command i got error message
================
BoltzTraP vs 1.2.5
=============
COULD NOT OPEN FILE 5
STOP ERROR IN OPENING FILE (look in output)
0.001u 0.002s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
can you please help me to resolve this error.
Thanks are already anticipated.
In computational study of materials, we 1st have to optimize the structure, so as we relax the structure, energy will change and also bond length and bond angles is updated.
I have a doubt that, in the process of optimization, does the structural geometry be completely changed (newer one) or it will be an identical to their parent structure ?
