Defect-enriched tunability of electronic and charge-carrier transport characteristics of 2D borocarbonitride (BCN) monolayers from ab initio calculations

Development of inexpensive and efficient photo- and electro-catalysts is vital for clean energy applications. Electronic and structural properties can be tuned by the introduction of defects to achieve the desirable electrocatalytic activity. Using first-principles molecular dynamics simulations, th...

Ausführliche Beschreibung