First principles study of structural and electronic properties of binary strontium chalcogenides under pressure

Abstract

The effect of pressure on the structural and electronic properties of the two binary compounds SrSe and SrTe have been investigated in the present work. The calculations were carried out with the CASTEP code which uses the density functional theory (DFT) based on the pseudopotential and plane-wave (PW-PP) method. To evaluate the exchange and correlation energy, we used the generalized gradient approximation (GGA-PBE). Our results show that, at ambient conditions, the two studied compounds are more stable in the NaCl-type phase (B1). Under the effect of pressure, the two materials undergo a phase transition to crystallize in the CsCl-like structure (B2) at pressures equal to 16 GPa and 12.33 GPa for the compounds SrSe and SrTe, respectively. Analysis of the band structure under conditions of pressure and zero temperature shows that the two compounds are indirect semiconductors. Under the effect of pressure, our calculations predict that the two compounds change electronically to become metals at pressures greater than 46 GPa for SrSe and 13 GPa for SrTe. To give a quantitative description of the variation of the structural and electronic parameters of the two structures with the pressure, we extracted the parametric functions of these parameters as a function of the pressure. Our results are presented and compared with a different experimental and theoretical works.

Keywords

• II-VI Semiconductors
• Strontium Chalcogenides
• Transition Pressure
• Metallization Pressure
• DFT

References

1. REFERENCES
2. [1] Han P, Bester G. Force field potentials for the vibrational properties of II-VI semiconductor nanostructures. Physical Rev B 2017;96:195436. [CrossRef]
3. [2] Chandra BP, Chandra VK, Jha P. Luminescence of II-VI semiconductor nanoparticles. Solid State Phenom 2015;22:165. [CrossRef]
4. [3] Salam MMA. First principles study of structural, elastic and electronic structural properties of strontium chalcogenides. Chin J Phys 2019;57418434.
5. [4] Bhattacharjee R, Chattopadhyaya S. Effects of doping of calcium atom(s) on structural, electronic and optical properties of binary strontium chalcogenides - A theoretical investigation using DFT based FP-LAPW methodology. Solid State Sci 2017;71:92110. [CrossRef]
6. [5] Chattopadhyaya S, Bhattacharjee R. DFT based FP-LAPW investigation of structural, electronic and optical properties of SrxPb1−xS, SrxPb1−xSe and SrxPb1−xTe ternary alloys. J Alloys Compd 2017;698:868882. [CrossRef]
7. [6] Asano S, Yamashita N, Ogawa Y. Luminescence et structure vibrationnelle des luminophores CaS:Ce3+ et CaSe:Ce3+. Phys Stat Solid 1983;118:89100. [CrossRef]
8. [7] Yamaoka S, Shimomura O, Nakazawa H, Fukunaga O. Pressure-induced phase transformation in BaS. Solid State Commun 1980;33:8789. [CrossRef]

9. [8] Baby T, Nampoori V. Flourescence emission of SrS: Eu2+ phosphor-energy level splitting of Eu2+. Solid State Commun 1992;81:367369. [CrossRef]
10. [9] Zimmer, Winzen H, Syassen K. High-pressure phase transitions in CaTe and SrTePhysical Rev B 1985;32:4066. [CrossRef]
11. [10] Luo H, Greene RG, Ruoff AL. High-pressure phase transformation and the equation of state of SrSe. Physical Rev B 1994;49:15341. [CrossRef]
12. [11] Kaneko Y, Koda T. New developments in IIa–VIb (alkaline-earth chalcogenide) binary semiconductors. J Crystal Growth 1988;86:7278. [CrossRef]
13. [12] Jha PK, Sakalle UK, Sanyal SP. High pressure structural phase transition in alkaline earth chalcogenides. J Phys Chem Solids 1998;59:16331637. [CrossRef]
14. [13] Rajput K, Roy DR. Structure, stability, electronic and thermoelectric properties of strontium chalcogenides. Physica E Low Dimens Syst Nanostruct 2020;119:113965. [CrossRef]
15. [14] Debnath B, Sarkar U, Debbarma M, Bhattacharjee R, Chattopadhyaya S. Tuning of electronic band gaps and optoelectronic properties of binary strontium chalcogenides by means of doping of magnesium atom(s)- a first principles based theoretical initiative with mBJ, B3LYP and WC-GGA functionals. Physi B Phys Condens Matter 2018;530:53–68. [CrossRef]
16. [15] Rahman S, Saqib H, Liang X, Errandonea D, Resta AS, Molina-Sanchez A, et al. Pressure-induced metallization and robust superconductivity in pristine 1T-HfSe2. Materi Today Phys 2022;25:100698. [CrossRef]
17. [16] Segall MD, Lindan PJD, Probert MJ, Pickard CJ, Hasnip PJ, Clark SJ, et al. First-principles simulation: ideas, illustrations and the CASTEP code. J Phys Condens Matter 2002;14:2717. [CrossRef]
18. [17] Kohn W, Sham LJ. Self-consistent equations ıncluding exchange and correlation effects. Phys Rev 1965;140:A1133A1138. [CrossRef]
19. [18] Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 199677:3865. [CrossRef]
20. [19] Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Physical Rev B 1990;41:78927895. [CrossRef]
21. [20] Yang X, Ai-Min H, Jie Y, Yong-Hao H, Gang P, Chun-Xiao G, et al. Theoretical prediction for structural stabilities and optical Properties of SrS, SrSe and SrTe under high pressure. Phys Lett 2008;25:1807. [CrossRef]
22. [21] Bouchenafa M, Benmakhlouf A, Sidoumou M, Bouhemadou A, Maabed S, Halit M, et al. Theoretical investigation of the structural, elastic, electronic, and optical properties of the ternary tetragonal tellurides KBTe2 (B = Al, In). Mater Sci Semiconductor Proces 2020;114:105085. [CrossRef]
23. [22] Khenata R, Baltache H, R√©rat M, Driz M, Sahnoun M, Bouhafs B, et al. First-principle study of structural, electronic and elastic properties of SrS, SrSe and SrTe under pressure. Phys B Condens Matter 2003;339:208215. [CrossRef]
24. [23] Souadkia M, Bennecer B, Kalarasse F, Mellouki A. Ab initio calculation of vibrational and thermodynamic properties of SrX (S, Se, Te) in the B1 (NaCl) and B2 (CsCl) structures. Comput Mater Sci 2011;50:17011710. [CrossRef]
25. [24] Lany S, Zunger A. Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors. Phys Rev B 2009;80:085202. [CrossRef]
26. [25] Shameem Banu IB, Rajagopalan M, Palanivel B, Kalpana G, Shenbagaraman P. Structural and electronic properties of SrS, SrSe, and SrTe under pressure. Journal of Low Temperature Physics 1998;112:211226. [CrossRef]
27. [26] Lines ME. Bond-orbital theory of linear and nonlinear electronic response in ionic crystals. I. Linear response. Phys Rev B 1990;41:33833390. [CrossRef]
28. [27] Syassen K, Christensen N, Winzen H, Fischer K, Evers J. Optical response and band-structure calculations of alkaline-earth tellurides under pressure. Phys Rev B 1987;35:4052. [CrossRef]
29. [28] Shi L, Duan Y, Yang X, Qin L. Structural phase transition, electronic and elastic properties of SrSe under pressure from first-principles calculations. Comput Mater Sci 2010;49:524529. [CrossRef]
30. [29] Labidi S, Meradji H, Labidi M, Ghemid S, Drablia S, El Haj Hassan F. First principles calculations of structural, electronic and thermodynamic properties of SrS, SrSe, SrTe compounds and SrS1-xSex alloy. Phys Proced 2009;2:12051212. [CrossRef]
31. [30] Bahloul B, Bentabet A, Amirouche L, Bouhadda Y, Bounab S, Deghfel B, et al. Ab initio calculations of structural, electronic, optical and thermodynamic properties of alkaline earth tellurides BaxSr1− XTe. J Phys Chem Solids 2014;75:307314. [CrossRef]
32. [31] Charifi Z, Baaziz H, El Haj Hassan F, Bouarissa N. High pressure study of structural and electronic properties of calcium chalcogenides. J Phys Condens Matter 2005;17:40834092. [CrossRef]
33. [32] Hao JH, Wu ZQ, Wang Z, Jin QH, Li BH, Ding DT. First principles calculations of structural phase transformation in CaTe at high pressure. Physica B Condens Matter 2009;404:36713673.
34. [CrossRef] [33] Atkinson TD, Chynoweth KM, Cervantes P. Electronic band gap of SrSe at high pressure. Solid State Commun 2006;139:215217. [CrossRef]