DataVXACS Applied Materials & InterfacesPaper
journal article·2020-10-07Open access

Atomic-Scale Model and Electronic Structure of Cu2O/CH3NH3PbI3Interfaces in Perovskite Solar Cells

Jesús E. Castellanos-Águila, Lucas Lodeiro, Eduardo Menéndez-Proupin, Ana L. Montero-Alejo, Pablo Palacios, José C. Conesa, Perla Wahnón

ACS Applied Materials & Interfaces· Volume 12· Issue 40
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Source abstract

Abstract

Cuprous oxide has been conceived as a potential alternative to traditional organic hole-transport layers in hybrid halide perovskite-based solar cells. Device simulations predict record efficiencies using this semiconductor, but experimental results do not yet show this trend. More detailed knowledge about the Cu2O/perovskite interface is mandatory to improve the photoconversion efficiency. Using density functional theory calculations, here, we study the interfaces of CH3NH3PbI3 with Cu2O to assess their influence on device performance. Several atomistic models of these interfaces are provided for the first time, considering different compositions of the interface atomic planes. The interface electronic properties are discussed on the basis of the optimal theoretical situation, but in connection with the experimental realizations and device simulations. It is shown that the formation of vacancies in the Cu2O terminating planes is essential to eliminate dangling bonds and trap states. The four interface models that fulfill this condition present a band alignment favorable for photovoltaic conversion. Energy of adhesion and charge transfer across the interfaces are also studied. The termination of CH3NH3PbI3 in PbI2 atomic planes seems optimal to maximize the photoconversion efficiency.
Source: openalex_inverted_index · Quality: baseline

Research context

Electronic materials

OpenAlex topics: Perovskite Materials and Applications · Quantum Dots Synthesis And Properties · Chalcogenide Semiconductor Thin Films

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Departamento de Estudios Multidisciplinarios, Universidad de Guanajuato, Av. Yacatitas, S/N Col. Yacatitas, CP 36940 Yuriria, Gto, México

Departamento de Fı́sica, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, Ñuñoa, 7800003 Santiago, Chile

Departamento de Quı́mica, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, Ñuñoa, 7800003 Santiago, Chile

Departamento de Fı́sica, Facultad de Ciencias Naturales, Matemática y del Medio Ambiente (FCNMM), Universidad Tecnológica Metropolitana, José Pedro Alessandri 1242, Ñuñoa, 7800002 Santiago, Chile

Departamento de Fı́sica Aplicada a las Ingenierı́as Aeronáutica y Naval, ETSI Aeronáutica y del Espacio, Universidad Politécnica de Madrid, Pz. Cardenal Cisneros, 3, 28040 Madrid, Spain

Instituto de Energı́a Solar, ETSI Telecomunicación, Universidad Politécnica de Madrid, Ciudad Universitaria, s/n, 28040 Madrid, Spain

Instituto de Catálisis y Petroleoquı́mica, Consejo Superior de Investigaciones Cientı́ficas, Marie Curie 2, 28049 Madrid, Spain

Funding

Ministerio de Econom??a y Competitividad · Fondo Nacional de Desarrollo Cient??fico y Tecnol??gico · Agencia Nacional de Investigaci??n y Desarrollo

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