Self-Healing of Broken Bonds and Deep Gap States in Sb2Se3 and Sb2S3

TY - JOUR

T1 - Self-Healing of Broken Bonds and Deep Gap States in Sb2Se3 and Sb2S3

AU - McKenna, Keith Patrick

N1 - © 2021 Wiley-VCH GmbH. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details

PY - 2021/3/1

Y1 - 2021/3/1

N2 - Abstract Broken bonds introduced at extended defects in covalently-bonded semiconductors generally introduce deep electronic states within the gap, negatively impacting performance for applications in electronics, photochemistry, and optoelectronics. Here, it is shown that Sb2Se3 and Sb2S3, which show exceptional promise for photovoltaic and photoelectrochemical applications, exhibit a remarkable ability to self-heal broken bonds through structural reconstructions, thereby eliminating the associated deep electronic states. Unusually, these materials appear intrinsically resilient to the formation of dangling bonds at extended defects, which should be advantageous for a wide range of applications. This novel behavior is connected with particular structural and chemical features of Sb2Se3 and Sb2S3, and a number of other materials that may be expected to exhibit similar effects are identified.

AB - Abstract Broken bonds introduced at extended defects in covalently-bonded semiconductors generally introduce deep electronic states within the gap, negatively impacting performance for applications in electronics, photochemistry, and optoelectronics. Here, it is shown that Sb2Se3 and Sb2S3, which show exceptional promise for photovoltaic and photoelectrochemical applications, exhibit a remarkable ability to self-heal broken bonds through structural reconstructions, thereby eliminating the associated deep electronic states. Unusually, these materials appear intrinsically resilient to the formation of dangling bonds at extended defects, which should be advantageous for a wide range of applications. This novel behavior is connected with particular structural and chemical features of Sb2Se3 and Sb2S3, and a number of other materials that may be expected to exhibit similar effects are identified.

KW - chalcogenides

KW - density functional theory

KW - gap states

KW - surface defects

U2 - 10.1002/aelm.202000908

DO - 10.1002/aelm.202000908

M3 - Article

SN - 2199-160X

VL - 7

JO - Advanced Electronic Materials

JF - Advanced Electronic Materials

IS - 3

M1 - 2000908

ER -