학술논문
First-principles prediction of thermodynamically stable two-dimensional electrides
Document Type
Academic Journal
Author
Source
Journal of the American Chemical Society. Nov 30, 2016, Vol. 138 Issue 47, 15336-15344
Subject
Language
English
ISSN
0002-7863
Abstract
The article report new thermodynamically stable alkaline-earth based 2D electrides by using a first-principles global structure optimization method, phonon spectrum analysis, and molecular dynamics simulation.The method is applied to binary compounds consisting of alkaline-earth elements as cations and group VA, VIA, or VIIA nonmetal elements as anions.This work demonstrates a new avenue to the discovery of thermodynamically stable 2D electrides beyond experimental material databases and provides new insight into the principles of electride design.