Interactions of hydrogen with native defects in GaN
نویسنده
چکیده
The atomic and electronic structure of hydrogen-vacancy complexes in GaN is investigated with pseudopotential-density-functional calculations. Calculated formation energies provide information about the likelihood of incorporation of these complexes in n-type and p-type material, and binding energies provide a measure for the dissociation energy. Vibrational frequencies yield a signature of the complex that should facilitate experimental identification. The behavior of hydrogenated nitrogen vacancies during annealing of acceptor-doped GaN is discussed, and a correlation with the frequently observed luminescence band around 420 nm is proposed. @S0163-1829~97!51640-7#
منابع مشابه
Synthesis of Serrated GaN Nanowires for Hydrogen Gas Sensors Applications by Plasma-Assisted Vapor Phase Deposition Method
Nowadays, the semiconductor nanowires (NWs) typically used in hydrogen gas sensors. Gallium nitride (GaN) with a wide band gap of 3.4 eV, is one of the best semiconductors for this function. NWs surface roughness have important role in gas sensors performance. In this research, GaN NWs have been synthesized on Si substrate by plasma-assisted vapor phase deposition at different deposition time, ...
متن کاملAnion˗π and Intramolecular Hydrogen Bond Interactions in the Various Complexes of 1,3,5-Triamino-2,4,6-trinitrobenzene with H-, F-, Cl- and Br- Anions
The quantum chemical calculations were performed to investigate the interplay between the anion˗π and intramolecular hydrogen bond (IMHB) interactions in the various complexes of 1,3,5-triamino-2,4,6-trinitrobenzene (ANB) with Hˉ, Fˉ, Clˉ and Brˉ anions. For better understanding the cooperative effects, the parent molecules (ANB) and the corresponding complexes of 1,3,5˗trinitrobenzene with the...
متن کاملThe Interaction of HCN Gas on the Surface of Pristine, Ga, N and GaN-Doped (4,4) Armchair Models of BPNTs: A Computational Approach
In this research, the interactions of HCN gas with pristine, Ga-, N- and GaN-doped of boron phosphide nanotube (BPNTs) were investigated by using density function theory (DFT). The structure, electrical and NQR parameters, quantum descriptors involving energy gap, global hardness, global softness, electrophilicity, electronic chemical potential and electronegativity were calculated. The adsorpt...
متن کاملComputationally predicted energies and properties of defects in GaN
Recent developments in theoretical techniques have significantly improved the predictive power of density-functional-based calculations. In this review, we discuss how such advancements have enabled improved understanding of native point defects in GaN. We review the methodologies for the calculation of point defects, and discuss how techniques for overcoming the band-gap problem of density fun...
متن کاملRole of Defects in III-Nitride Based Electronics
The LDRD entitled “Role of Defects in 111-Nitrde Based Devices” is aimed to place Sandia National Laboratory at the forefront of the field of GaN materials and devices by establishing a scientific foundation in areas such as material growth, defect characterization/modeling, and processing (metalization and etching) chemistry. In this SAND report we summarize our studies such as i) the MOCVD gr...
متن کامل