Title :
First principle study on electronic properties of two-dimensional atomic crystals
Author :
Zexiang Deng ; Zhibing Li ; Weiliang Wang
Author_Institution :
State Key Lab. of Optoelectron. Mater. & Technol., Sun Yat-sen Univ., Guangzhou, China
Abstract :
First principle calculations based on density functional theory has been performed to study the work function or electron affinity and ionization potential of two-dimensional atomic crystals of carbon family, group-III-nitride family and transition-metal dichalcogenide family. Silicene is found to have the largest ionization potential and electron affinity in carbon family. The electron affinity (ionization potential) increase (decrease) with the increasing atomic number for two-dimensional group-III-nitride family, while the electron affinity and ionization potential decrease with the increasing atomic number for two-dimensional transition-metal dichalcogenide family. The results are explained with atomic configurations.
Keywords :
ab initio calculations; chalcogenide glasses; density functional theory; elemental semiconductors; ionisation potential; silicon; work function; Si; atomic configurations; density functional theory; electron affinity; electronic properties; first principle calculations; group-III-nitride family; ionization potential; silicene; two-dimensional atomic crystals; two-dimensional transition-metal dichalcogenide; work function; Carbon; Crystals; Electric potential; IP networks; Ionization; Nanoelectronics; Vacuum technology; first principle; two-dimensional atomic crystals; work function;
Conference_Titel :
Vacuum Nanoelectronics Conference (IVNC), 2015 28th International
Conference_Location :
Guangzhou
Print_ISBN :
978-1-4673-9356-0
DOI :
10.1109/IVNC.2015.7225527