Zobrazeno 1 - 10
of 67
pro vyhledávání: '"Kavanagh, Sean P."'
Autor:
Kavanagh, Seán R.
Point defects are ubiquitous in solid-state compounds, dictating many functional properties such as conductivity, catalytic activity and carrier recombination. Over the past decade, the prevalence of metastable defect geometries and their importance
Externí odkaz:
http://arxiv.org/abs/2412.19330
Antimony sulfide (Sb2S3) is a promising candidate as an absorber layer for single-junction solar cells and the top subcell in tandem solar cells. However, the power conversion efficiency of Sb2S3-based solar cells has remained stagnant over the past
Externí odkaz:
http://arxiv.org/abs/2410.10560
Autor:
Kavanagh, Seán R., Squires, Alexander G., Nicolson, Adair, Mosquera-Lois, Irea, Ganose, Alex M., Zhu, Bonan, Brlec, Katarina, Walsh, Aron, Scanlon, David O.
Publikováno v:
Journal of Open Source Software (2024), 9(96), 6433
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent difficulty in measuring experimentally, computational methods (such as DFT a
Externí odkaz:
http://arxiv.org/abs/2403.08012
Antimony selenide (Sb2Se3) is at the forefront of an emerging class of sustainable photovoltaic materials. Despite notable developments over the past decade, the light-to-electricity conversion efficiency of Sb2Se3 has reached a plateau of ~10%. Is t
Externí odkaz:
http://arxiv.org/abs/2402.04434
Publikováno v:
npj Comput Mater 10, 121 (2024)
Defects dictate the properties of many functional materials. To understand the behaviour of defects and their impact on physical properties, it is necessary to identify the most stable defect geometries. However, global structure searching is computa
Externí odkaz:
http://arxiv.org/abs/2401.12127
Autor:
Fu, Yuchen, Lohan, Hugh, Righetto, Marcello, Huang, Yi-Teng, Kavanagh, Seán R., Cho, Chang-Woo, Zelewski, Szymon J., Woo, Young Won, Demetriou, Harry, McLachlan, Martyn A., Heutz, Sandrine, Piot, Benjamin A., Scanlon, David O., Rao, Akshay, Herz, Laura M., Walsh, Aron, Hoye, Robert L. Z.
Inorganic semiconductors based on heavy pnictogen cations (Sb3+ and Bi3+) have gained significant attention as potential nontoxic and stable alternatives to lead-halide perovskites for solar cell applications. A limitation of these novel materials, w
Externí odkaz:
http://arxiv.org/abs/2401.02257
Publikováno v:
Chem. Soc. Rev., 2023, 52, 5812-5826
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical description of def
Externí odkaz:
http://arxiv.org/abs/2307.10451
Publikováno v:
Phys. Rev. B 2023, 108, 134102
The phenomenon of negative-U behavior, where a defect traps a second charge carrier more strongly than the first, has been established in many host crystals. Here we report the case of four-carrier transitions for both vacancy defects in Sb2Se3. A gl
Externí odkaz:
http://arxiv.org/abs/2302.04901
Publikováno v:
npj Comput Mater 9, 25 (2023)
Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard approach of simulating defects is, however, prone to missing the grou
Externí odkaz:
http://arxiv.org/abs/2207.09862
Publikováno v:
ACS Energy Lett. 2022, 7, 9, 2954-2960
Antimony sulfide (Sb2S3) and selenide (Sb2Se3) are emerging earth-abundant absorbers for photovoltaic applications. Solar cell performance depends strongly on charge carrier transport properties but these remain poorly understood in Sb2X3. Here we re
Externí odkaz:
http://arxiv.org/abs/2206.15389