Open AccessElectronic properties of group III‐A nitride sheets by molecular simulation
Author(s) -
Anota Ernesto Chigo,
Villanueva Martín Salazar,
Cocoletzi Heriberto Hernández
Publication year - 2010
Publication title -
physica status solidi c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 46
eISSN - 1610-1642
pISSN - 1862-6351
DOI - 10.1002/pssc.200983499
Subject(s) - chemistry , bond length , density functional theory , electrophile , local density approximation , nitride , computational chemistry , electronic structure , homo/lumo , crystallography , materials science , molecule , crystal structure , organic chemistry , layer (electronics) , catalysis
We have performed first principles total energy calculations to investigate the structural and reactivity parameters of novel N 12 X 12 H 12 (X=B, Al, Ga, In, Tl) nitrides, in their coronene‐like (C 24 H 12 ) structure to simulate these sheets. The exchange and correlations potential energies are treated in the Generalized Gradient Approximation (GGA), and the Local Density Approximation (LDA) within the parameterization of Perdew‐Wang and Perdew‐Burke‐Ernzerhof (PWC, PBE) and the double Numeric plus polarization (DNP) atomic base. The chemical potential, hardness and electrophilicity index, as well as bond length are reported. The bond length of the structures is similar to the bulk. The gap between the HOMO and LUMO decreases from BN (5.18 eV) to TlN (1.76 eV). At the same time, the polarity increases except for TlN. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)