6 papers
A DFT and Machine Learning-Assisted Study on the Lattice Thermal Conductivity of LiCdSb for Thermoelectric Applications
R. Zosiamliana, Lalhriat Zuala, N. T. Tien +3
By using first-principles density functional theory (DFT) and the Boltzmann transport equation, we have calculated the corresponding electronic and thermoelectric properties of LiC…
Interfacial effect on the optoelectronic and piezoelectric properties of Ge-Sn terminated Halide Perovskite heterostructure from first-principles study
L. Celestine, R. Zosiamliana, H. Laltlanmawii +6
Since the very early stages of research on sustainable technologies, green energy conversion has always been a prime focus. With the discoveries of countless functional materials i…
Cu2XSiS4 (X = Ge, Sn, and Pb) materials for solar-cell applications: A DFT+SCAPS-1D simulation
H. Laltlanmawii, L. Celestine, R. Zosiamliana +4
By means of the first-principles density functional theory (DFT), I2-II-IV-VI4 type Cu-based quaternary chalcogenides Cu 2 XSiS 4 (X = Ge, Sn, and Pb) have been thoroughly investig…
A comprehensive first principles investigation of ABH type (A= Li,Na, and K; B= Al, and Si) double perovskite hydrides for high capacity hydrogen storage
R. Zosiamliana, Lalhriat Zuala, Shivraj Gurung +4
Recent breakthroughs in vacancy-ordered double perovskite hydride materials have underscored their significant potential for integration into next-generation high-capacity hydrogen…
The study of electronic, structural, mechanical, and piezoelectric properties of bulk NbOX2 (X = Cl, Br, and I) using density functional theory
L. D. Tamang, B. Chettri, L. Celestine +6
In this work, we have performed a comprehensive study of dielectric materials NbOX2 (X=Cl, Br, and I) within the framework of density functional theory, incorporating both conventi…
Modulation of electronic and piezoelectric properties of lead-free halide perovskites LiSnX (X = Cl, Br, and I) under applied pressure
Celestine Lalengmawia, R. Zosiamliana, Bernard Lalroliana +7
Pb-based perovskites are considered to be the most efficient materials for energy harvest. However, real-time application is limited because of their toxicity. As a result, lead-fr…