Your browser doesn't support javascript.
loading
Quantum-to-classical modeling of monolayer Ge2Se2 and its application in photovoltaic devices.
Shrivastava, Anup; Saini, Shivani; Kumari, Dolly; Singh, Sanjai; Adam, Jost.
Afiliación
  • Shrivastava A; Computational Materials and Photonics (CMP), Department of Electrical Engineering and Computer Science, University of Kassel, Kassel, Germany.
  • Saini S; Computational Nano-Material Research Lab (CNMRL), Indian Institute of Information Technology, Allahabad, Uttar Pradesh, India.
  • Kumari D; Computational Materials and Photonics (CMP), Department of Electrical Engineering and Computer Science, University of Kassel, Kassel, Germany.
  • Singh S; Computational Nano-Material Research Lab (CNMRL), Indian Institute of Information Technology, Allahabad, Uttar Pradesh, India.
  • Adam J; Department of Electrical Engineering, Indian Institute of Technology, Patna, India.
Beilstein J Nanotechnol ; 15: 1153-1169, 2024.
Article en En | MEDLINE | ID: mdl-39290526
ABSTRACT
Since the discovery of graphene in 2004, the unique properties of two-dimensional materials have sparked intense research interest regarding their use as alternative materials in various photonic applications. Transition metal dichalcogenide monolayers have been proposed as transport layers in photovoltaic cells, but the promising characteristics of group IV-VI dichalcogenides are yet to be thoroughly investigated. This manuscript reports on monolayer Ge2Se2 (a group IV-VI dichalcogenide), its optoelectronic behavior, and its potential application in photovoltaics. When employed as a hole transport layer, the material fosters an astonishing device performance. We use ab initio modeling for the material prediction, while classical drift-diffusion drives the device simulations. Hybrid functionals calculate electronic and optical properties to maintain high accuracy. The structural stability has been verified using phonon spectra. The E-k dispersion reveals the investigated material's key electronic properties. The calculations reveal a direct bandgap of 1.12 eV for monolayer Ge2Se2. We further extract critical optical parameters using the Kubo-Greenwood formalism and Kramers-Kronig relations. A significantly large absorption coefficient and a high dielectric constant inspired the design of a monolayer Ge2Se2-based solar cell, exhibiting a high open circuit voltage of V oc = 1.11 V, a fill factor of 87.66%, and more than 28% power conversion efficiency at room temperature. Our findings advocate monolayer Ge2Se2 for various optoelectronic devices, including next-generation solar cells. The hybrid quantum-to-macroscopic methodology presented here applies to broader classes of 2D and 3D materials and structures, showing a path to the computational design of future photovoltaic materials.
Palabras clave
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Beilstein J Nanotechnol Año: 2024 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Alemania
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Beilstein J Nanotechnol Año: 2024 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Alemania