Materials Science in Semiconductor Processing 171 (2024) 107901 1369-8001/© 2023 Published by Elsevier Ltd. Electronic structure, optical and elastic properties of Si doped Strontium Selenide: A theoretical investigation A. Israr a , Q. Alam b , B. Amin b , Saleh Muhammad a, * , Ali Ahmad a a Department of Physics, Hazara University, Mansehra, 21300, Pakistan b Department of Physics, Abbottabad University of Science & Technology, Pakistan ABSTRACT The structural, electronic, optical, and elastic properties of Silicon doped Strontium Selenide binary and ternary semiconductor alloys with the general form of Sr (1- x) Si x Se, 0 ≤ x ≤ 1 in B1 and B3 phases have been fgured adopting augmented plane wave plus local orbital methods within density functional theory, Structural properties summarize the crystal structure, relevant atomic positions, lattice constant, bulk modulus minimum energy E 0 and minimum volume V 0 . Elastic constants conform to the structure stability of the B1 and B3 phases. Band gap is found to shift from indirect to direct and in some materials with initial direct band gap, the gap width increased which increased the range of applicability of these binary and ternary semiconductor compounds. Whereas optical properties which include the study of zero frequency limit of static dielectric constant ε 0 (ω) with its real and imaginary parts, static refractive index n(0), optical refectivity (R), optical absorption coeffcient (α), and loss function (L) studied comprehensively to get real electrical and optical properties of these materials and give semiconductor market best alternative candidate which shows its effectiveness in the visible, ultraviolet and infrared region of the electromagnetic spectrum. The obtained results were compared together and with the available experimental along with theoretical work on these binary and ternary Silicon doped Alkaline earth chalcogenides. 1. Introduction Material science along with computational research furnishes a vigorous manifesto for the alteration in binary along with ternary ma- terials [1,2] The primitive known work on oxygen-free glasses traced back to 1870 [3–5] during mid of 20th-century heavy metal oxides was explored for transparency in Infrared region of the spectrum with the limit between 7 and 8 μm [6], Chasing the demand to enhance the infrared transparency beyond 8 μm Scientists tried different chemical composition of chalcogenides in the form of As 2 S 3 successfully investi- gated the semiconductor glass, and investigated effects like as memory [7–12], switching [13] in these chalcogenides and so on alkaline earth metal chalcogenide dominated the semiconductor market due to their potential technological applications in light emitting diodes [14], laser diodes [15], catalysis [16], micro-electronics [17], luminescent devices [15] and infrared sensitive devices [18]. Strontium Selenide (SrSe) is a member of the Strontium chalcogenide family with great technological importance crystallizing in B1 structure forming a close shell ionic sys- tem [19], at the conventional conditions attaining CsCl crystalline phase at a higher pressure [20] and applied in luminescent along with OSL imaging devices and IR detectors [21]. Absike et al.(2020) performed a computational study on structural, electronic, and optical characteristics of Si-doped Barium Sulfde in NaCl, CsCl phases while varying concentrations of Si by (0, 3.125, 6.25, and 12.5)%, resulting in material Ba (1-x) Si x S be used in optoelectronic and solar cell applications [18]. Chattopadhyaya et al. (2019) reported to performed a detail computa- tional study on Be X Cd (1-x) Z, (Z = Se, S, Te) by the use of density func- tional theory to investigate these alloys and other binary alloys for the optical properties the active role played by chalcogenides p-state of the valence band as initial state and for Beryllium the 3s, 2p and for Cad- mium 6s of conduction band as fnal state, the main theme of this work to study various properties mentioned above on Beryllium Cadmium Sulfde, Be (x) Cd (1-x) S, Beryllium Cadmium Selenide Be (x) Cd (1-x) Se and Be (x) Cd (1-x) Te Beryllium Cadmium Telluride, doping concentration of Be in Cadmium chalcogenide kept (0, 25, 50, 75 and 100 %) with help of mBJ, in the literature review they presented precious discussion on Alkaline-earth doped with Beryllium chalcogenides like BeSe, BeS and BeTe which crystallize in B3 structure, on the experimental side these alloys observe to sustain high pressure and show transformation from zinc blende to B8 structure in these binary alloys with other needed properties these are candidates of high attraction for blue green laser diodes and laser emitting diodes, these calculation affrm that materials are suitable for making different microelectronic and optoelectronic devices [22]. Chalcogenide glasses are compounds principally made by chalcogen elements like Sulfur (S), Selenium (Se), and Tellurium (Te). The name * Corresponding author. E-mail addresses: srrahmad@gmail.com (A. Israr), saleh@hu.edu.pk (S. Muhammad). Contents lists available at ScienceDirect Materials Science in Semiconductor Processing journal homepage: www.elsevier.com/locate/mssp https://doi.org/10.1016/j.mssp.2023.107901 Received 25 June 2023; Received in revised form 27 September 2023; Accepted 8 October 2023