Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations M Roknuzzaman, KK Ostrikov, H Wang, A Du, T Tesfamichael
Scientific reports 7 (1), 1-8, 2017
369 2017 Electronic and optical properties of lead-free hybrid double perovskites for photovoltaic and optoelectronic applications M Roknuzzaman, C Zhang, KK Ostrikov, A Du, H Wang, L Wang, ...
Scientific reports 9 (1), 1-7, 2019
163 2019 Elastic and thermodynamic properties of new (Zr3− xTix) AlC2 MAX-phase solid solutions MA Hadi, M Roknuzzaman, A Chroneos, SH Naqib, A Islam, RV Vovk, ...
Computational Materials Science 137, 318-326, 2017
140 2017 Insight into lead-free organic-inorganic hybrid perovskites for photovoltaics and optoelectronics: A first-principles study M Roknuzzaman, KK Ostrikov, KC Wasalathilake, C Yan, H Wang, ...
Organic Electronics 59, 99-106, 2018
135 2018 Physical properties of predicted Ti2CdN versus existing Ti2CdC MAX phase: An ab initio study M Roknuzzaman, MA Hadi, MJ Abden, MT Nasir, A Islam, MS Ali, ...
Computational Materials Science 113, 148-153, 2016
111 2016 First hafnium-based MAX phase in the 312 family, Hf3AlC2: A first-principles study M Roknuzzaman, MA Hadi, MA Ali, MM Hossain, N Jahan, MM Uddin, ...
Journal of Alloys and Compounds 727, 616-626, 2017
106 2017 First‐principles prediction of mechanical and bonding characteristics of new T2 superconductor Ta5 GeB2 MA Hadi, MT Nasir, M Roknuzzaman, MA Rayhan, SH Naqib, A Islam
physica status solidi (b) 253 (10), 2020-2026, 2016
66 2016 Interaction between functionalized graphene and sulfur compounds in a lithium–sulfur battery–a density functional theory investigation KC Wasalathilake, M Roknuzzaman, KK Ostrikov, GA Ayoko, C Yan
RSC advances 8 (5), 2271-2279, 2018
58 2018 Ab initio atomistic insights into lead-free formamidinium based hybrid perovskites for photovoltaics and optoelectronics M Roknuzzaman, JA Alarco, H Wang, A Du, T Tesfamichael, KK Ostrikov
Computational Materials Science 169, 109118, 2019
57 2019 Zirconium metal-based MAX phases Zr2 AC (A = Al, Si, P and S): A first-principles study MT Nasir, MA Hadi, SH Naqib, F Parvin, A Islam, M Roknuzzaman, MS Ali
International Journal of Modern Physics B 28 (32), 1550022, 2014
54 2014 First‐Principles Study of Superconducting ScRhP and ScIrP pnictides MT Nasir, MA Hadi, MA Rayhan, MA Ali, MM Hossain, M Roknuzzaman, ...
physica status solidi (b) 254 (11), 1700336, 2017
51 2017 First-principles study of elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4 chalcogenide MA Ali, MA Hossain, MA Rayhan, MM Hossain, MM Uddin, ...
Journal of Alloys and Compounds 781, 37-46, 2019
46 2019 Phenethylammonium bismuth halides: from single crystals to bulky-organic cation promoted thin-film deposition for potential optoelectronic applications M Ghasemi, M Lyu, M Roknuzzaman, JH Yun, M Hao, D He, Y Bai, ...
Journal of Materials Chemistry A 7 (36), 20733-20741, 2019
44 2019 Structural, Elastic, and Electronic Properties of Recently Discovered Ternary Silicide Superconductor Li2IrSi3: An ab-initio Study MA Hadi, MA Alam, M Roknuzzaman, MT Nasir, A Islam, SH Naqib
Chinese Physics B 24 (11), 117401, 2015
44 2015 RbSnX 3 (X= Cl, Br, I): promising lead-free metal halide perovskites for photovoltaics and optoelectronics MH Rahman, M Jubair, MZ Rahaman, MS Ahasan, KK Ostrikov, ...
RSC Advances 12 (12), 7497-7505, 2022
42 2022 New MAX Phase Superconductor Ti2 GeC: A First-principles Study MA Hadi, M Roknuzzaman, F Parvin, SH Naqib, A Islam, M Aftabuzzaman
Journal of Scientific Research 6 (1), 11-27, 2014
40 2014 Electronic, mechanical, optical and photocatalytic properties of perovskite RbSr2Nb3O10 compound MNH Liton, M Roknuzzaman, MA Helal, M Kamruzzaman, A Islam, ...
Journal of Alloys and Compounds 867, 159077, 2021
38 2021 Structural, electronic and optical properties of lead-free antimony-copper based hybrid double perovskites for photovoltaics and optoelectronics by first principles calculations M Roknuzzaman, JA Alarco, H Wang, KK Ostrikov
Computational Materials Science 186, 110009, 2021
34 2021 Effects of Al substitution by Si in Ti 3 AlC 2 nanolaminate MA Hadi, M Roknuzzaman, MT Nasir, U Monira, SH Naqib, A Chroneos, ...
Scientific reports 11 (1), 1-11, 2021
30 2021 Structural, elastic, electronic and optical properties of , sulvanites — An ab initio study MA Ali, M Roknuzzaman, MT Nasir, A Islam, SH Naqib
International Journal of Modern Physics B 30 (16), 1650089, 2016
30 2016