Polymorphs of two dimensional phosphorus and arsenic: insight from an evolutionary search

• DOI: 10.1039/c6cp08807d
• Publication Date: 2017-04-03T13:57:07Z
• Authors: Suhas Nahas; Akash Bajaj; Somnath Bhowmick
• Keywords: 0103 physical sciences; 01 natural sciences

Using an evolutionary algorithm, in conjunction with density functional theory (DFT) based electronic, ionic and cell relaxation, we perform extensive search for the crystal structures of possible two dimensional (2D) allotropes phosphorus arsenic.