Questions tagged [quantum-dots]

Questions about or related to quantum dots.

Filter by
Sorted by
Tagged with
8
votes
0answers
84 views

How to compare the stability of two nano-structures using ab-inito calculations? [closed]

I have recently started working on Double Perovskites Quantum Dots and one of the main issue with them is that they are not much stable. Some papers did talk about how much stable there compounds are ...
6
votes
0answers
121 views

How to run Quantum ESPRESSO on Google Cloud Services or Amazon Web Services

As I am exploring material simulations one really hard truth that I have realized is that my gaming laptop is not at all going to cut it for my research work. Currently I am trying to find the ...
7
votes
1answer
426 views

SCF Calculation not converging after two decimal places in Quantum ESPRESSO

I have been trying to do geometrical optimization for ZnSe Quantum Dots using Quantum ESPRESSO. The convergence is very slow, so slow that even after 200 iterations I could not get convergence. I ...
8
votes
1answer
176 views

Error while doing a band structure calculation in Quantum ESPRESSO

I have been using BURAI GUI of Quantum ESPRESSO to calculate the optical properties of ZnSe quantum dots. But first I wanted to calculate the electronic band structure. After running the calculation ...
11
votes
1answer
130 views

Geometrical Optimization not converging, where am I going wrong?

I am trying to obtain the optical properties of ZnSe Quantum Dots, the problem is that my geometrical optimization is not converging. I used VESTA to create the structure(there is a photo in the ...
7
votes
0answers
61 views

How to passivate the surface of ZnSe Quantum Dot and apply vacuum to it? [closed]

I have been trying to simulate ZnSe zinc blende quantum dots using Quantum Espresso and its GUI BURAI. But being a beginner I am a little confused about a few things: How do I passivate the surface, ...
11
votes
1answer
537 views

How to understand the spin of exciton?

In very recent years, exciton physics has been intensively explored as the emergence of 2D materials. Exciton is a bound electron-hole pair and is bosonic, namely hosting an integer spin. My first ...
9
votes
1answer
363 views

How can I know if 3D aperiodic systems are not interacting with each other using Quantum ESPRESSO?

I wanted to observe the Projected Density of States of InP system passivated with Hydride ions. For that, the following input file was created. ...
7
votes
0answers
58 views

Is it necessary to terminate the surface ions in a quantum dot?

I was trying to study quantum dots of ZnO. But I'm pretty new to creating and passivating 0-dimensional particles. Is it always necessary to passivate the free surface of the quantum dot? Regarding ...
14
votes
2answers
222 views

Quantum Dot properties using VASP

We are working on the excitonic properties of cadmium-based Quantum Dots (QD) and QD heterostructures. We have MedeA-VASP and hence we managed to make QD structure. Are QD calculations different from ...