First principles study of point defects in SnS

Brad D. Malone, A. Gali, Efthimios Kaxiras

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

Photovoltaic cells based on SnS as the absorber layer show promise for efficient solar devices containing non-toxic materials that are abundant enough for large scale production. The efficiency of SnS cells has been increasing steadily, but various loss mechanisms in the device, related to the presence of defects in the material, have so far limited it far below its maximal theoretical value. In this work we perform first principles, density-functional-theory calculations to examine the behavior and nature of both intrinsic and extrinsic defects in the SnS absorber layer. We focus on the elements known to exist in the environment of SnS-based photovoltaic devices during growth. In what concerns intrinsic defects, our calculations support the current understanding of the role of the Sn vacancy (VSn) acceptor defect, namely that it is responsible for the p-type conductivity in SnS. We also present calculations for extrinsic defects and make extensive comparison to experimental expectations. Our detailed treatment of electrostatic correction terms for charged defects provides theoretical predictions on both the high-frequency and low-frequency dielectric tensors of SnS.

Original languageEnglish
Pages (from-to)26176-26183
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number47
DOIs
Publication statusPublished - Dec 21 2014

Fingerprint

Point defects
point defects
Defects
defects
absorbers
Photovoltaic cells
photovoltaic cells
Vacancies
Density functional theory
Tensors
Electrostatics
tensors
electrostatics
density functional theory
low frequencies
conductivity
predictions
cells

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

First principles study of point defects in SnS. / Malone, Brad D.; Gali, A.; Kaxiras, Efthimios.

In: Physical Chemistry Chemical Physics, Vol. 16, No. 47, 21.12.2014, p. 26176-26183.

Research output: Contribution to journalArticle

Malone, Brad D. ; Gali, A. ; Kaxiras, Efthimios. / First principles study of point defects in SnS. In: Physical Chemistry Chemical Physics. 2014 ; Vol. 16, No. 47. pp. 26176-26183.
@article{f97c33ea079c4d9cb96904ef36b91077,
title = "First principles study of point defects in SnS",
abstract = "Photovoltaic cells based on SnS as the absorber layer show promise for efficient solar devices containing non-toxic materials that are abundant enough for large scale production. The efficiency of SnS cells has been increasing steadily, but various loss mechanisms in the device, related to the presence of defects in the material, have so far limited it far below its maximal theoretical value. In this work we perform first principles, density-functional-theory calculations to examine the behavior and nature of both intrinsic and extrinsic defects in the SnS absorber layer. We focus on the elements known to exist in the environment of SnS-based photovoltaic devices during growth. In what concerns intrinsic defects, our calculations support the current understanding of the role of the Sn vacancy (VSn) acceptor defect, namely that it is responsible for the p-type conductivity in SnS. We also present calculations for extrinsic defects and make extensive comparison to experimental expectations. Our detailed treatment of electrostatic correction terms for charged defects provides theoretical predictions on both the high-frequency and low-frequency dielectric tensors of SnS.",
author = "Malone, {Brad D.} and A. Gali and Efthimios Kaxiras",
year = "2014",
month = "12",
day = "21",
doi = "10.1039/c4cp03010a",
language = "English",
volume = "16",
pages = "26176--26183",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "47",

}

TY - JOUR

T1 - First principles study of point defects in SnS

AU - Malone, Brad D.

AU - Gali, A.

AU - Kaxiras, Efthimios

PY - 2014/12/21

Y1 - 2014/12/21

N2 - Photovoltaic cells based on SnS as the absorber layer show promise for efficient solar devices containing non-toxic materials that are abundant enough for large scale production. The efficiency of SnS cells has been increasing steadily, but various loss mechanisms in the device, related to the presence of defects in the material, have so far limited it far below its maximal theoretical value. In this work we perform first principles, density-functional-theory calculations to examine the behavior and nature of both intrinsic and extrinsic defects in the SnS absorber layer. We focus on the elements known to exist in the environment of SnS-based photovoltaic devices during growth. In what concerns intrinsic defects, our calculations support the current understanding of the role of the Sn vacancy (VSn) acceptor defect, namely that it is responsible for the p-type conductivity in SnS. We also present calculations for extrinsic defects and make extensive comparison to experimental expectations. Our detailed treatment of electrostatic correction terms for charged defects provides theoretical predictions on both the high-frequency and low-frequency dielectric tensors of SnS.

AB - Photovoltaic cells based on SnS as the absorber layer show promise for efficient solar devices containing non-toxic materials that are abundant enough for large scale production. The efficiency of SnS cells has been increasing steadily, but various loss mechanisms in the device, related to the presence of defects in the material, have so far limited it far below its maximal theoretical value. In this work we perform first principles, density-functional-theory calculations to examine the behavior and nature of both intrinsic and extrinsic defects in the SnS absorber layer. We focus on the elements known to exist in the environment of SnS-based photovoltaic devices during growth. In what concerns intrinsic defects, our calculations support the current understanding of the role of the Sn vacancy (VSn) acceptor defect, namely that it is responsible for the p-type conductivity in SnS. We also present calculations for extrinsic defects and make extensive comparison to experimental expectations. Our detailed treatment of electrostatic correction terms for charged defects provides theoretical predictions on both the high-frequency and low-frequency dielectric tensors of SnS.

UR - http://www.scopus.com/inward/record.url?scp=84912047707&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84912047707&partnerID=8YFLogxK

U2 - 10.1039/c4cp03010a

DO - 10.1039/c4cp03010a

M3 - Article

VL - 16

SP - 26176

EP - 26183

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 47

ER -