Tuned physical characteristics of PbSe binary compound: a DFT study

IF 1 4区材料科学

Journal of Ovonic Research Pub Date : 2022-09-25 DOI:10.15251/jor.2022.185.649

L. Shoukat, M. Butt, S. Saleem, Z. M. Elqahtani, S. Aldaghfag, M. Ishfaq, M. Yaseen, E. Yousef, H. H. Hegazy

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引用次数: 0

Abstract

Physical features of transition metal (TM) doped lead selenide, Pb1-xCrxSe, Pb1-xCoxSe and Pb1-xNixSe (x=0% and 25%) have been investigated by ab-inito method. The exchange correlation energy is computed by generalized gradient approximation (GGA). A direct band gap (Eg) of 0.35 eV has been observed for PbSe. The analysis of spin-resolved electronic band structure (BS) and density of states (DOS) reveal the half-metallic ferromagnetic (HMF) character of doped compounds. In addition, the calculated magnetic moments (μB) of Pb1-xCrxSe, Pb1-xCoxSe and Pb1-xNixSe compounds are found to arise due to doped transition metals and confirmed by 3D spin-polaized iso-surface density plots. The optical features including optical conductivity (), absorption coefficient, extinction coefficient k, refractivity R, dielectric function and refractive index n() have been calculated to envisage the optical response of given materials. Further, the BoltzTrap code has been implemented to probe the thermoelectric characteristics in term of power factor (PF), Seebeck coefficient (S), thermal and electrical conductivity. The outcomes of calculations divulge that Pb1-xXxSe (X=Cr, Co, Ni) would be suitable candidates for both optoelectronics and thermoelectric applications.

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PbSe二元化合物调谐物理特性的DFT研究

用ab inito方法研究了过渡金属（TM）掺杂的硒化铅、Pb1-xCrxSe、Pb1-xCoxSe和Pb1-xNixSe（x=0%和25%）的物理特性。交换相关能的计算采用广义梯度近似（GGA）。对于PbSe，已经观察到0.35eV的直接带隙（Eg）。对自旋分辨电子能带结构（BS）和态密度（DOS）的分析揭示了掺杂化合物的半金属铁磁（HMF）特性。此外，计算出的Pb1-xCrxSe、Pb1-xCoxSe和Pb1-xNixSe化合物的磁矩（μB）是由掺杂的过渡金属引起的，并通过3D自旋极化等表面密度图得到了证实。光学特性，包括光学传导性(), 吸收系数, 消光系数k, 折射率R, 介电函数与折射率n() 已经进行了计算，以设想给定材料的光学响应。此外，已经实现了BoltzTrap代码来探测功率因数（PF）、塞贝克系数（S）、热导率和电导率方面的热电特性。计算结果表明，Pb1-xXxSe（X=Cr，Co，Ni）是光电子和热电应用的合适候选者。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Ovonic Research Materials Science-Electronic, Optical and Magnetic Materials

CiteScore

1.60

自引率

20.00%

发文量

期刊介绍： Journal of Ovonic Research (JOR) appears with six issues per year and is open to the reviews, papers, short communications and breakings news inserted as Short Notes, in the field of ovonic (mainly chalcogenide) materials for memories, smart materials based on ovonic materials (combinations of various elements including chalcogenides), materials with nano-structures based on various alloys, as well as semiconducting materials and alloys based on amorphous silicon, germanium, carbon in their various nanostructured forms, either simple or doped/alloyed with hydrogen, fluorine, chlorine and other elements of high interest for applications in electronics and optoelectronics. Papers on minerals with possible applications in electronics and optoelectronics are encouraged.