Magic Numbers in Diamond Multivacancies: the Density-functional-theory Calculations

1.Abstract


Defects in semiconductors play important roles in fabricating semiconductor-based electronic devices because they have crucial effects on the electronic structures. Recently, theoretical studies based on the density-functional-theory calculation have attracted much attention due to its accurate results and consistency to the experiments.

We plan to carry out density-functional-theory (DFT) calculations to study the stability of multivacancies in diamond. We will use supercells containing 216 atomic sites and simulate two configurations called the ``part of hexagonal ring'' (PHR) (Fig. 1) and fourfold configurations (Fig. 2) of the tri-, tetra-, and pentavacancies. These two configurations were clarified to be stable configurations in silicon and germanium by previous studies. We would like to clarify whether both configurations are stable in diamond. This study is expected to be useful to get more understanding the defects properties in semiconductors.

2.Keywords
Fourfold, multivacancies, diamond
3.Objective

To clarify the stability of multivacancies in diamond

4.Methodology

The calculations will be carried out by using supercell model containing 216 atomic sites. The ultra-soft pseudopotential is used for the plane wave basis set.

5.Team

 


1. Sholihun, M.Sc., D.Sc.

2. Muhammad Rifqi AL Fauzan, M.Sc

3. Dian Putri Hastuti
4. Wardah Amalia
5. Sefty Rafitasari
 

 

6.Computation plan (required processor core hours, data storage, software, etc)

We use PHASE code for the DFT calculations.
We usually use 64 cores for large calcuations, and 16 - 32 cores for intermediate calculation

7.Source of funding
8.Target/outputs
Internationa Jurnal (Scopus-indexed)
9.Date of usage
10/03/2019 - 10/03/2021
10.Gpu usage
use gpu
11.Supporting files
prop_1551842016.pdf
12.Created at
06/03/2019
13.Approval status
approved