ABINITIO STUDY OF GAAS SURFACE PASSIVATION BY SULFUR

被引：5

作者：

GAYEN, S

ERMLER, WC

SANDROFF, CJ

机构：

[1] STEVENS INST TECHNOL LIB,DEPT CHEM & CHEM ENGN,HOBOKEN,NJ 07030

[2] STEVENS INST TECHNOL LIB,DEPT PHYS & ENGN PHYS,HOBOKEN,NJ 07030

[3] BELLCORE,RED BANK,NJ 07701

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1991年 / 95卷 / 19期

关键词：

D O I：

10.1021/j100172a046

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The GaAs(100) surface is modeled by using atomic clusters in order to study the effects of passivation with sulfur. Both the Ga- and the As-terminated surfaces are tied off with S atoms in a 2 x 1 reconstruction. The most stable structure is established on the basis of ab initio Hartree-Fock calculations. It is found that after quenching the dangling orbitals with hydrogen and passivating the surface with S the density of surface states in the band gap region is appreciably reduced.

引用

页码：7357 / 7361

页数：5

共 31 条

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