Synthesizability of transition-metal dichalcogenides: a systematic first-principles evaluation

Abstract

Transition metal dichalcogenides (TMDs) are a class of materials with various useful properties, and it is worthwhile to have a thorough evaluation of the characteristics of the TMDs, most importantly, their structural stability and exfoliability, in a systematic fashion. Here, by employing high-throughput first-principles calculations, we investigate the vast phase space of TMDs, including 16 bulk phases and 6 monolayer phases for all possible transition metal dichalcogenide combinations [comprising (3d, 4d, 5d) transition-metal cations and (S, Se, Te) anions], totaling 1386 compounds. Through the “bird-view” of the as-large-as-possible configurational and chemical space of TMDs, our work presents comprehensive energy landscapes to elucidate the thermodynamic stability as well as the exfoliability of TMDs, which are of vital importance for future synthesis and exploration towards large-scale industrial applications.

Electrochemically and chemically stable electrolyte–electrode interfaces for lithium iron phosphate all-solid-state batteries with sulfide electrolytes

“…16 Additional setting details can be found in our previous studies. [17][18][19][20][21] All the energy data and band gaps were directly extracted from the Atomly materials database. 18…”

Quaternary AgInP2S6: A Prospective Robust van der Waals Semiconductor for High‐Speed Photodetectors and their Application in High‐Temperature‐Proof Optical Communications

“…However, the research on 2DLS optoelectronic devices is still in its infancy. Although theoretically there exist thousands of van der Waals crystals, [8][9][10][11][12] by far, most of the research efforts on 2DLSs have been focused merely on the elemental and binary 2DLSs. [13][14][15][16][17][18][19][20][21][22][23][24] Compared with the widely explored elemental and binary 2DLSs, multielement 2DLSs possess more pluralistic compositions and more complex crystal structures, which thus can bring about more diversiform physical properties.…”

“…However, the research on 2DLS optoelectronic devices is still in its infancy. Although theoretically there exist thousands of van der Waals crystals, [ 8–12 ] by far, most of the research efforts on 2DLSs have been focused merely on the elemental and binary 2DLSs. [ 13–24 ]…”

Lu–H–N Phase Diagram from First-Principles Calculations

“…[3] This has set off a heat wave in the study of lutetium hydrogen systems recently. [4][5][6] Fortunately, recent advances in highthroughput first-principles calculation along with largescale database [7][8][9] make it a feasible method to thoroughly search possible compounds within a certain chemical system, and accurately evaluate their likelihood of existence, way quicker than experimental approaches. In this Letter, we tackle the stability issue of possible phases in Lu-H-N chemical systems harnessing the high-throughput calculation and a large in-house database, [10] which would hopefully provide useful knowledge for the community to un-derstand the energy landscape of the Lu-H-N compounds.…”

“…Leveraging the recent advance in high-throughput first-principles calculation [9,[15][16][17][18] as well as the large trove of materials data, [10] in this Letter, we closely investigate the possible compounds in the Lu-H-N chemical system. Such a method is fairly effective and has been demonstrated several times in searching for ternary nitrides, [19] Kagome materials, [20] superconductor, [21] and many oth- † These authors contributed equally to this work.…”