Hydrogen Gas Adsorption on Pd- and Pt-Decorated GaN (0001) Surface: A First-Principles Study

被引：4
|
作者：
Wang, Hengshan [1 ]
Zhang, Heqiu [1 ]
Liu, Jun [1 ]
Xue, Dongyang [1 ]
Liang, Hongwei [1 ]
Xia, Xiaochuan [1 ]
机构：
[1] Dalian Univ Technol, Sch Microelect, Dalian 116024, Peoples R China
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2020年 / 257卷 / 03期
基金：
美国国家科学基金会; 中国博士后科学基金;
关键词：
density functional theory; density of states; hydrogen gas; Pd(Pt)-decorated GaN; SCHOTTKY DIODE; SENSORS; PT/GAN; PD/GAN; MOS;
D O I：
10.1002/pssb.201900420
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Herein, density functional theory (DFT) calculations are carried out to investigate the hydrogen gas adsorption on the Pd(Pt)-decorated GaN (0001) surface. It is found that the diffusion barrier of Pd (Pt) on the GaN (0001) surface is 0.3996 (0.602) eV. Hydrogen molecule adsorbed on the Pt-decorated GaN (0001) surface can dissociate into hydrogen atoms. The comparison of the density of states and Mulliken charge analysis of the hydrogen molecule adsorption on the Pd(Pt)-decorated GaN (0001) surface are analyzed in detail. The Pt-decorated GaN (0001) surface is found to have a high sensing ability for hydrogen molecules from the theoretical point of view.
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页数：7
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