Band offsets at the Ge/GeO2 interface through hybrid density functionals

被引：68

作者：

Broqvist, Peter ^{[1
]}

Binder, Jan Felix

Pasquarello, Alfredo

机构：

[1] Ecole Polytech Fed Lausanne, Inst Theoret Phys, CH-1015 Lausanne, Switzerland

来源：

APPLIED PHYSICS LETTERS | 2009年 / 94卷 / 14期

基金：

瑞士国家科学基金会;

关键词：

ab initio calculations; density functional theory; electronic density of states; elemental semiconductors; energy gap; germanium; germanium compounds; molecular dynamics method; semiconductor-insulator boundaries; MOLECULAR-DYNAMICS; EXCHANGE;

D O I：

10.1063/1.3116612

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Band offsets of the Ge/GeO2 interface are calculated through a hybrid density functional scheme. We first generate a model of disordered GeO2 through ab initio molecular dynamics to describe the oxide component. For addressing the interface, we then consider an atomistic model in which amorphous GeO2 is connected to crystalline Ge through a suboxide transition region showing regular structural parameters. The band offsets are obtained through the application of an alignment scheme, which reproduces the experimental band gaps of the interface components. The calculated valence band offset of 3.7 eV favors the low-energy side of the range of measured offsets.

引用

页数：3

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