University of Rajshahi

University of Rajshahi

September 01, 2016 to Present

September 01, 2014 to September 01, 2016

Optical and thermoelectric properties of layer structured Ba2XS4 (X= Zr, Hf) for energy harvesting applications, Mst. A. Khatun, MH Mia, MA Hossain, F Parvin, AKMA Islam, Journal of Physics and Chemistry of Solids (UK). https://www.sciencedirect.com/science/article/pii/S002236972400516X

Thermoelectric properties of layered NaZrCuSe3 from first-principles and Boltzmann transport calculations, MM Rabbi, Mst. A. Khatun , Journal of Physics and Chemistry of Solids (UK). https://www.sciencedirect.com/science/article/abs/pii/S0022369726004270

Dynamic tuning of optoelectronic and mechanical properties in TlMCl3 (M= Ge, Sn) under pressure-induced phase transition

MH Mia, Mst. A. Khatun,  Heliyon (UK). https://www.cell.com/heliyon/fulltext/S2405-8440(25)00983-1

Exploring physical properties of layered ternary MAX phases Ti4XC3 (X= Ga, Si) at high pressure for engineering applications, MS Islam, MA Rahman, A Irfan, A Saha, Mst.A. Khatun,  Optical Materials Express, 2025 (US).

https://opg.optica.org/ome/fulltext.cfm?uri=ome-15-12-3100

Effect of hydrostatic pressure for tuning the band gap of lead-free perovskites A2TlGaCl6 (A= Cs, Rb) aimed at optoelectronic device applications. A Saha, MA Rahman, A Irfan, Mst. A. Khatun, MS Islam ,  Optical Materials Express, 2025 (US). https://opg.optica.org/ome/fulltext.cfm?uri=ome-15-11-2948

Unlocking the optoelectronic and thermoelectric properties of Ba2ZnTeO6: a promising double perovskite for sustainable energy harvesting technologies.MM Rabbi, Mst. A. Khatun, Optical and Quantum Electronics (USA).

https://link.springer.com/article/10.1007/s11082-025-08471-y

Unveiling the Thermoelectric Potential of Ag3AuSeS: A First-Principles Approach Toward Efficient Energy Conversion.M.M. Rabbi, Mst. A. Khatun, Computational Condensed Matter ( Netherlands).

https://www.sciencedirect.com/science/article/abs/pii/S2352214325001479

Effect of mono-and bi-layer of Al on physical properties of predicted MAB phases Zr2AlB2 and ZrAlB for industrial applications–DFT investigations. Mst. A. Khatun, MH Mia, MMI Sujon, MM Rabbi, F Parvin, AKMA Islam  Journal of Materials Research and Technology ( Brazil). https://www.sciencedirect.com/science/article/pii/S2238785425024421

DFT simulation to study the mechanical, electronic, thermal and superconducting properties of borocarbides materials AX2B2C where A= Y, La, Th and X= Pd, Pt. MA Rahman, Mst. A. Khatun, DC Roy, M Chowdhury, A Irfan  Scientific Reports (UK).https://www.nature.com/articles/s41598-025-15759-2

First-principles study of M4AlC3 (M= Ti, Zr) MAX phases under hydrostatic pressure: material design for industrial applications.Ananya Basak, Ahmad Irfan, Mst. A. Khatun, MM Rabbi, Disha Roy, Mohammad Yasin Hayat Khan, MS Ali, Md Ferdous Rahman, Md Atikur Rahman , RSC advances (UK). https://pubs.rsc.org/en/content/articlehtml/2025/ra/d5ra03843j

First principles investigation of structural, electronic and optical properties of NiV2O6 
MA Rahman, MZ Rahaman, Mst. A. Khatun, MAR Sarker ,Computational Condensed Matter ( Netherlands).

https://www.sciencedirect.com/science/article/abs/pii/S2352214317301715

Exploring the Physical Properties of Novel Inorganic Perovskite AMgBr3 (A = Ga, Na, Tl). MBH Parosh, M Saiduzzaman, NJ Nisha, MR Talukder , Mst. A. Khatun , Nano Select (Germany). https://onlinelibrary.wiley.com/doi/abs/10.1002/nano.70040

Ab-initio technique to examine the mechanical, electronic, optical and thermal features of direct band-gap semiconductors APtSn (A= Ti, Zr, Hf, Th): an extended review. DC Roy, N Algethami, SK Saha, Mst.A. Khatun, MZ Hasan , Optical and Quantum Electronics (USA). https://link.springer.com/article/10.1007/s11082-025-08303-z

Ab initio simulation on structural, mechanical, electronic, optical and thermodynamic properties of disilicide materials ThX2Si2 (X= Ru, Rh, Ir, Pt). MA Rahman, R Khatun, Mst. A. Khatun, SK Saha   , Optical and Quantum Electronics ( USA).https://link.springer.com/article/10.1007/s11082-025-08199-9

Computational investigation of structural stability, mechanical, electronic and phonon properties of Pd3Zr compound in L12 and D024 phases.  K Cheikh, W Metiri, MA Rahman, A Khatun , Mst. A. Khatun , Indian Journal of Physics ( India).

https://link.springer.com/article/10.1007/s12648-024-03463-2

Ternary chalcogenides NbInX2 (X = S, Se): A comprehensive investigation of mechanical, electronic, vibrational, optical and thermophysical properties, MH Mia, F Parvin, AKMA Islam, Mst. A. Khatun, International Journal of Modern Physics B( Singapore). https://www.worldscientific.com/doi/abs/10.1142/S0217979225501188

Ti2PTe2 chalcogenide: A comprehensive DFT study on physical properties. MH Mia, Mst A Khatun, M Rahman,   Next Materials ( Netherlands), https://www.sciencedirect.com/science/article/pii/S2949822824003320

Stimulating band gap reduction of AZnF3 (A= Ga, In) perovskites under external pressure for improving optoelectronic performance, Md Saiduzzaman, Khandaker Monower Hossain, Arpon Biswas, Safin Alam, Aldina Sultana, Tanjun Ahmed, Jahid Kabir Rony, Sohail Ahmad, Mst. A Khatun, SK Mitro, Computational and Theoretical Chemistry

https://www.sciencedirect.com/science/article/abs/pii/S2210271X24004791

First-Principles Calculations to Investigate the Structural, Mechanical, Electronic, Optical and Thermal Properties of Disilicides Materials UT2Si2 (T = Ru, Rh, and Pd). MA Rahman, Mst.A. Khatun, MH Mia, M Zugrufa, A Irfan , physica status solidi (b) ( Germany), https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.202400230

Funded by: Bangladesh University Grant Commission (UGC)

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URL: https://scholar.google.com/citations?view_op=list_works&hl=en&hl=en&user=p8enK5EAAAAJ

URL: https://www.researchgate.net/profile/Mst-Khatun-66?ev=hdr_xprf