• Two-dimensional cadmium selenide electronic and optical properties: first principles studies

• # Fulltext

https://www.ias.ac.in/article/fulltext/boms/040/06/1111-1119

• # Keywords

Cadmium selenide; optical properties; GW approach; Bethe–Salpeter approach.

• # Abstract

Structural, electronic and optical properties of two-dimensional (2D) cadmium selenide (CdSe) structures with$2\times 2$ periodicities are investigated. First principles total energy calculations are performed within the periodic densityfunctional theory. Initially, the structural properties are determined using the local density approximation as implementedin the PWscf code of quantum ESPRESSO package. To investigate the electronic properties, the GW method is applied todetermine the energy gap within the plasmon pole and the random phase approximations. Optical properties are investigatedto determine the dielectric constant and the Bethe–Salpeter theory is used to calculate the exciton binding energies. Zincblende and wurtzite phases are considered to calculate the bulk energy gaps, which are compared to the experimental values,finding good agreement. The 2D structure exhibits an energy gap larger than that of the bulk, indicating the effects ofreduction in dimensionality; these changes can be attributed to the dangling bonds that are present in the 2D layer.

• # Author Affiliations

1. Instituto de Física ‘Luis Rivera Terrazas’, Benemérita Universidad Autónoma de Puebla, Apartado Postal J-48, Pue 72570, Mexico
2. Escuela Superior de Apan, Universidad Autónoma del Estado de Hidalgo, Chimalpa Tlalayote, Apan, Hidalgo, Mexico
3. Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Ensenada, BC, Mexico

• # Bulletin of Materials Science

Volume 45, 2022
All articles
Continuous Article Publishing mode

• # Dr Shanti Swarup Bhatnagar for Science and Technology

Posted on October 12, 2020

Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020

Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020

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Posted on July 25, 2019

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