A INTRODUCTION

There has been great interest in hydrogen-containing defects in silicon since the early 1980s. The many defect structures that occur and their properties have been studied experimentally and theoretically. A survey of this work is presented in this Datareview. While substantial progress has been made toward understanding hydrogen-containing defects, there continue to be many exciting new results. It will be impossible in this brief survey to discuss, or even to cite, all of the important results. Fortunately, there are several books [1 3] and review articles [4 7] that contain further information and references to the literature.

The total energies of several hydrogen-containing defects in Si and a few common molecules have been determined so that the stabilities of the various species can be compared [8 10]. An energy diagram [9] is shown in FIGURE 1 that also serves as a list of some of the important hydrogen-containing defects to be discussed here.

Figure 1: Total energies of various hydrogen-containing defects and a few common molecules, referenced to the energy of the free hydrogen atom. Results were calculated by density functional theory in the local density approximation. Zero point energies were determined from vibrational frequencies that were either measured or estimated for the various defects. (From [9].)

B CONFIGURATIONS AND CHARGE STATES OF ISOLATED HYDROGEN

Isolated atomic hydrogen is the most fundamental hydrogen-containing defect in Si and has been the subject of many theoretical investigations [6,11]. However, atomic hydrogen is mobile...