Study of electronic structure and optical properties of Sn0.9375TM0.0625O2 (TM=Mo, Ru, Rh, Pd, Ag) based on the first-principles

IF 3.3 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Optical and Quantum Electronics Pub Date : 2024-09-12 DOI:10.1007/s11082-024-07403-6

Xin Wang, Yijie Wang, Zhiyuan An, Dawei Lu, Huan Zhou, Yuqing Yang, Song Yang, Ying Bian

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Abstract

First-principles calculation was performed to explore the electronic structures and optical properties of transition metals (TM) doped SnO₂ (TM=Mo, Ru, Rh, Pd, Ag), with the expectation of enhancing the performances of SnO₂-based optical devices. The impacts of different initial-spin settings on the structure were tested and we find it does not affect the average net charge of Sn and O. After selecting a suitable doping concentration, Sn_0.9375TM_0.0625O₂, we confirmed the stability of all doped systems using the formation energy analysis, find that Mo-doped SnO₂ is the easiest to produce and Mo elements has the highest solubility. Analysis based two different calculation methods (GGA-PBE and HartreeFock Hartree-Fock) shows that all doped systems are direct-gap semiconductors and the band gap (spin up/spin down) is reduced comparing with the intrinsic. In the visible light region, all doped systems’ optical absorptions are red-shifted to lower-energy region comparing with pure. The reflectivity of Ag-doped SnO₂ has the most excellent performance enhancement in the infrared region, indicating that have the potential for application of anti-infrared radiation electronic devices. Our study provided the theoretical foundation for the directional design and preparation of SnO₂-based microelectronic and optoelectronic devices.

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基于第一性原理的 Sn0.9375TM0.0625O2 (TM=Mo, Ru, Rh, Pd, Ag) 电子结构和光学特性研究

我们进行了第一性原理计算，以探索掺杂过渡金属（TM）的二氧化锡（TM=Mo、Ru、Rh、Pd、Ag）的电子结构和光学性质，从而提高基于二氧化锡的光学器件的性能。在选择了合适的掺杂浓度（Sn0.9375TM0.0625O2）后，我们利用形成能分析确认了所有掺杂体系的稳定性，发现钼掺杂的二氧化锡最容易生产，钼元素的溶解度最高。基于两种不同计算方法（GGA-PBE 和 HartreeFock 哈特里-福克）的分析表明，所有掺杂体系都是直接隙半导体，与本征体系相比，带隙（自旋上升/自旋下降）减小。在可见光区域，所有掺杂体系的光吸收都比纯体系红移到低能区。在红外区域，掺银 SnO2 的反射率具有最出色的增强性能，表明其具有应用于抗红外辐射电子器件的潜力。我们的研究为定向设计和制备基于SnO2的微电子和光电子器件提供了理论基础。图文摘要

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来源期刊

Optical and Quantum Electronics 工程技术-工程：电子与电气

CiteScore

4.60

自引率

20.00%

发文量

810

审稿时长

3.8 months

期刊介绍： Optical and Quantum Electronics provides an international forum for the publication of original research papers, tutorial reviews and letters in such fields as optical physics, optical engineering and optoelectronics. Special issues are published on topics of current interest. Optical and Quantum Electronics is published monthly. It is concerned with the technology and physics of optical systems, components and devices, i.e., with topics such as: optical fibres; semiconductor lasers and LEDs; light detection and imaging devices; nanophotonics; photonic integration and optoelectronic integrated circuits; silicon photonics; displays; optical communications from devices to systems; materials for photonics (e.g. semiconductors, glasses, graphene); the physics and simulation of optical devices and systems; nanotechnologies in photonics (including engineered nano-structures such as photonic crystals, sub-wavelength photonic structures, metamaterials, and plasmonics); advanced quantum and optoelectronic applications (e.g. quantum computing, memory and communications, quantum sensing and quantum dots); photonic sensors and bio-sensors; Terahertz phenomena; non-linear optics and ultrafast phenomena; green photonics.