Structural, Electronic, and Transport Properties of ATcO3 (A = Ag, Au, Cd): A First-Principles Study

Authors: Khan, Saeed Ul Haq ^{a, 1}, Ali, Abbas ^{a, 1}, Sohail, Amir ^{a, 1}, Muhammad, Raz ^{a, ⁎}, Alqorashi, Afaf Khadr ^b, Faizan, Muhammad ^{c, ⁎}

Source: In Chemical Physics 1 March 2025 591

DFT investigation of thermodynamic, electronic, optical, and mechanical properties of XLiH3 (X= Mg, Ca, Sr, and Ba) hydrides for hydrogen storage and energy harvesting

Authors: Ayyaz, Ahmad, Alkhaldi, Hanof Dawas, Saidi, Samah, Albalawi, Hind, Zayed, Omar, Al-Daraghmeh, Tariq M., Mahmood, Q., Alqorashi, Afaf Khadr, Imen kebaili

Source: In Materials Science in Semiconductor Processing February 2025 186

Exploring energy harvesting potential of lithium-based halide perovskites Li2CuSbZ6 (Z=Cl, Br): First principles approach

Authors: Ayyaz, Ahmad ^{a, ⁎}, Boukhris, Imed ^b, Fraz, Ahmad ^c, Alqorashi, Afaf Khadr ^d, Mahmood, Q. ^{e, f, ⁎⁎}, Amin, Lamiaa Galal ^g, Murtaza, G. ^a, Shakir, M. Basit ^a

Source: In Materials Science in Semiconductor Processing January 2025 185

First principle study of physical aspects and hydrogen storage capacity of magnesium-based double perovskite hydrides Mg2XH6 (X = Cr, Mn)

Authors: Mustafa, Ghulam M. ^{a, ⁎}, Younas, Bisma ^b, Alkhaldi, Hanof Dawas ^c, Mera, Abeer ^{d, e}, Alqorashi, Afaf Khadr ^f, Hakami, Jabir ^g, Mahmoud, Safwat A. ^{h, i}, Boukhris, Imed ^j, Mahmood, Q. ^{k, l, ⁎⁎}

Source: In International Journal of Hydrogen Energy 18 December 2024 95:300-308

Iron-iridium metal organic framework/nitrogen doped MXene/graphene quantum dots: A leading composite for electrolytic energy storage and hydrogen evolution reaction

Authors: Zaka, Asma, Iqbal, Muhammad Waqas, Alqorashi, Afaf Khadr, Almutairi, Badriah S., Alrobei, Hussein

Source: In Diamond & Related Materials November 2024 149

Synergistic performance of Ag-MOF@V2CTx composite for asymmetric supercapacitors and hydrogen evolution reaction

Authors: Hassan, Haseebul, Shoaib, Misbah, Iqbal, Muhammad Waqas, Alqorashi, Afaf Khadr, Sunny, Muhammad Arslan, Yaseen, Tahmina, Alrobei, Hussein, Afzal, Amir M.

Source: In Journal of Physics and Chemistry of Solids October 2024 193

DFT insights into the stoichiometric (001), (011) and (111) thin film surfaces of Ba2NaIO6

Authors: Alqorashi, Afaf Khadr, Almalki, Wafa Mohammed, Ullah, Sami, Algethami, Norah, Khan, Firoz, Laref, Amel

Source: In Solid State Communications 1 September 2024 387

Innovative MOF-5/V2CTx composite for high-performance, and ultra-fast supercapacitors and hydrogen evolution reaction

Authors: Hassan, Haseebul, Umar, Ehtisham, Iqbal, Muhammad Waqas, Alrobei, Hussein, Afzal, Amir M., Alqorashi, Afaf Khadr, Yaseen, Tahmina, Sunny, Muhammad Arslan

Source: In Electrochimica Acta 10 June 2024 489

Optimizing binder for enhanced oxygen evolution and supercapacitance in a PCN-224 functionalized V2CTx composite

Authors: Umar, Ehtisham, Hassan, Haseebul, Iqbal, M. Waqas, Alqorashi, Afaf Khadr, Almutairi, Badriah S., Alrobei, Hussein

Source: In Journal of Energy Storage 15 April 2024 84 Part A

Effect of vacancy and pyridinic-like X-atom (X = Mg, B, C, and N) doping on the electronic and magnetic properties of antimonene: First-principles insights

Authors: Algethami, Norah, Almalki, Wafa Mohammed, Ullah, Sami, Alqorashi, Afaf Khadr, Laref, Amel

Source: In Materials Today Communications December 2023 37

Electronic Structure and Transport Properties of Pb2B2O6 (B = Ir, Ru, Tc) Defect Pyrochlores.

Authors: Sohail, Amir¹, Ul Haq, Saeed¹, Mehran¹, Muhammad, Raz¹, raz@awkum.edu.pk, Alqorashi, Afaf Khadr², Faizan, Muhammad³, faizanjlu2022@jlu.edu.cn

Source: Journal of Electronic Materials; Feb2025, Vol. 54 Issue 2, p1293-1299, 7p

Electronic Structure and Transport Properties of Pb2B2O6 (B = Ir, Ru, Tc) Defect Pyrochlores.

Authors: Sohail, Amir, Ul Haq, Saeed, Mehran, Muhammad, Raz, Alqorashi, Afaf Khadr, Faizan, Muhammad

Source: Journal of Electronic Materials; Feb2025, Vol. 54 Issue 2, p1293-1299, 7p

Subject Terms: FERMI level, ELECTRONIC structure, THERMOELECTRIC apparatus & appliances, VALENCE bands, THERMOELECTRIC materials

Study of Lithium-Based Double Perovskites Halides Li2AgBiZ6 (Z = Cl, Br, I) as Emerging Aspirant of Solar Cells and Energy Harvesting Applications.

Authors: Ayyaz, Ahmad, Ali, Syed Kashif, Alkhaldi, Hanof Dawas, Alotaibi, Saud, Aljameel, A. I., Alqorashi, Afaf Khadr, Mahmood, Q.

Source: Journal of Inorganic & Organometallic Polymers & Materials; Jan2025, Vol. 35 Issue 1, p109-122, 14p

Subject Terms: BAND gaps, ENERGY harvesting, DEBYE temperatures, SOLAR energy, THERMOELECTRIC apparatus & appliances

Chemical bonding and tunable adsorption of volatile formaldehyde on B and N decorated antimonene: first-principles insights.

Authors: Mushtaq, Muhammad, Chang, Zheng, Khan, Muhammad Abdul Rauf, Muhammad, Iltaf, Laref, Amel, Algethami, Norah, Alqorashi, Afaf Khadr

Source: Adsorption; Dec2024, Vol. 30 Issue 8, p1913-1923, 11p

Theoretical Investigation of a new Double Perovskites of Rb2CuSbZ6 (Z = F, Br, and I) for Sustainable Technologies.

Authors: Al-Qaisi, Samah, Iram, Nazia, Boutramine, Abderrazak, Alqorashi, Afaf Khadr, Alrebdi, Tahani A., Rached, Habib, Ezzeldien, Mohammed, Verma, Ajay Singh, Rahman, Nasir, Rahman, Md. Ferdous

Source: Journal of Inorganic & Organometallic Polymers & Materials; Dec2024, Vol. 34 Issue 12, p6146-6158, 13p

Subject Terms: ENERGY harvesting, P-type semiconductors, ELASTIC analysis (Engineering), OPTICAL polarization, PEROVSKITE

Half Metallic Ferromagnetism, Mechanical, Thermodynamic, and Thermoelectric Properties of Vacancy Ordered Double Perovskites Rb2(V/Cr)Cl6 for Spintronics.

Authors: Aljameel, A. I., Rouf, Syed Awais, Alsobhi, B. O., Alrashdi, Ayash O., Hakami, Jabir, Alqorashi, Afaf Khadr, Albalawi, Hind, kebaili, Imen, Mahmood, Q.

Source: Journal of Inorganic & Organometallic Polymers & Materials; Dec2024, Vol. 34 Issue 12, p6202-6210, 9p

Subject Terms: ELECTRON spin, HEISENBERG model, SPIN polarization, THERMOELECTRIC materials, DEBYE temperatures

DFT Insight on Future Prospects of Double Perovskites A2YCuZ6 (A = Rb, Cs and Z = Cl, Br) for Energy Conversion Technologies.

Authors: Ayyaz, Ahmad, Murtaza, G., El-Rayyes, Ali, Hussain, Muhammad, Alqorashi, Afaf Khadr, kebaili, Imen, Shakir, M. Basit, Mahmood, Q.

Source: Journal of Inorganic & Organometallic Polymers & Materials; Nov2024, Vol. 34 Issue 11, p5113-5131, 19p

Subject Terms: BAND gaps, THERMOELECTRIC apparatus & appliances, P-type semiconductors, PEROVSKITE, ENERGY conversion, RUBIDIUM

Retraction notice to “Iron-iridium metal organic framework/nitrogen doped MXene/graphene quantum dots: A leading composite for electrolytic energy storage and hydrogen evolution reaction” [Diamond Relat. Mater. 149 (2024) 111653]

Authors: Zaka, Asma ^a, Iqbal, Muhammad Waqas ^a, Alqorashi, Afaf Khadr ^b, Almutairi, Badriah S. ^c, Alrobei, Hussein ^d

Source: In Diamond & Related Materials January 2025 151

First-principles Investigations of Structural, Thermodynamic, Optoelectronic and Thermoelectric Properties of Rb2CuMF6 (M = As³⁺, Bi³⁺) Eco-friendly Halide Double Perovskites: Materials for Green Energy Applications

Authors: Boutramine, Abderrazak, Al-Qaisi, Samah, Samah, Saidi, Alqorashi, Afaf Khadr, Alrebdi, Tahani A., Ezzeldien, Mohammed, Rahman, Md. Ferdous

Source: Journal of Inorganic & Organometallic Polymers & Materials; Sep2024, Vol. 34 Issue 9, p4374-4391, 18p

Subject Terms: BAND gaps, TRANSPORT theory, ELASTIC constants, PEROVSKITE, LIGHT absorption

Opto‐electronic and thermophysical characteristics of A2TlAgF6 (A = Rb, Cs) for green technology applications.

Authors: Al‐Qaisi, Samah¹, samah.qaisi@gmail.com, Iram, Nazia², erum.n@hotmail.com, Samah, Saidi^3,4, Alqorashi, Afaf Khadr⁵, Aljameel, A. I.⁶, Alrebdi, Tahani A.⁷, taalrebdi@pnu.edu.sa, Abbas, Zeesham⁸, Bouzgarrou, S.^9,10, Rahman, Md. Ferdous¹¹, Verma, Ajay Singh¹²

Source: Journal of Computational Chemistry; 7/5/2024, Vol. 45 Issue 18, p1576-1586, 11p