TY - JOUR
T1 - Electronic Structure and Defect Physics of Tin Sulfides
T2 - SnS, Sn2 S3, and Sn S2
AU - Kumagai, Yu
AU - Burton, Lee A.
AU - Walsh, Aron
AU - Oba, Fumiyasu
N1 - Funding Information:
This work was supported by the MEXT Elements Strategy Initiative to Form Core Research Center, Grants-in-Aid for Young Scientists A (Grant No.15H05541), Scientific Research B (Grant No.15H04125), and JSPS Fellows (Grant No.26-04792) from JSPS. Computing resources of ACCMS at Kyoto University are used in this work.
Publisher Copyright:
© 2016 American Physical Society.
PY - 2016/7/18
Y1 - 2016/7/18
N2 - The tin sulfides SnS, Sn2S3, and SnS2 are investigated for a wide variety of applications such as photovoltaics, thermoelectrics, two-dimensional electronic devices, Li ion battery electrodes, and photocatalysts. For these applications, native point defects play important roles, but only those of SnS have been investigated theoretically in the literature. In this study, we consider the band structures, band-edge positions, and thermodynamical stability of the tin sulfides using a density functional that accounts for van der Waals corrections and the GW0 approximation. We revisit the point-defect properties, namely, electronic and atomic structures and energetics of defects, in SnS and newly examine those in SnS2 and Sn2S3 with a comparison to those in SnS. We find that SnS2 shows contrasting defect properties to SnS: Undoped SnS shows p-type behavior, whereas SnS2 shows n type, which are mainly attributed to the tin vacancies and tin interstitials, respectively. We also find that the defect features in Sn2S3 can be described as a combination of those in SnS and SnS2, intrinsically Sn2S3 showing n-type behavior. However, the conversion to p type can be attained by doping with a large monovalent cation, namely, potassium. The ambipolar dopability, coupled with the earth abundance of its constituents, indicates great potential for electronic applications, including photovoltaics.
AB - The tin sulfides SnS, Sn2S3, and SnS2 are investigated for a wide variety of applications such as photovoltaics, thermoelectrics, two-dimensional electronic devices, Li ion battery electrodes, and photocatalysts. For these applications, native point defects play important roles, but only those of SnS have been investigated theoretically in the literature. In this study, we consider the band structures, band-edge positions, and thermodynamical stability of the tin sulfides using a density functional that accounts for van der Waals corrections and the GW0 approximation. We revisit the point-defect properties, namely, electronic and atomic structures and energetics of defects, in SnS and newly examine those in SnS2 and Sn2S3 with a comparison to those in SnS. We find that SnS2 shows contrasting defect properties to SnS: Undoped SnS shows p-type behavior, whereas SnS2 shows n type, which are mainly attributed to the tin vacancies and tin interstitials, respectively. We also find that the defect features in Sn2S3 can be described as a combination of those in SnS and SnS2, intrinsically Sn2S3 showing n-type behavior. However, the conversion to p type can be attained by doping with a large monovalent cation, namely, potassium. The ambipolar dopability, coupled with the earth abundance of its constituents, indicates great potential for electronic applications, including photovoltaics.
UR - http://www.scopus.com/inward/record.url?scp=84982717789&partnerID=8YFLogxK
U2 - 10.1103/PhysRevApplied.6.014009
DO - 10.1103/PhysRevApplied.6.014009
M3 - Article
AN - SCOPUS:84982717789
SN - 2331-7019
VL - 6
JO - Physical Review Applied
JF - Physical Review Applied
IS - 1
M1 - 014009
ER -