2022
DOI: 10.1039/d2tc02253b
|View full text |Cite
|
Sign up to set email alerts
|

Understanding the structure-band gap relationship in SrZrS3 at elevated temperatures: a detailed NPT MD study

Abstract: Thermal effects on the structure and electronic band gap of the needle-like and distorted perovskite phases of SrZrS3 were investigated over the temperature range 300–1200 K by means of ML-accelerated ab initio molecular dynamics in an NPT ensemble.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
3
1
1

Citation Types

7
14
0

Year Published

2023
2023
2025
2025

Publication Types

Select...
6

Relationship

2
4

Authors

Journals

citations
Cited by 9 publications
(23 citation statements)
references
References 67 publications
7
14
0
Order By: Relevance
“…the CP Structure. It follows from the results presented in our previous work 33 and other reports 57 that the PBE functional tends to slightly overestimate the lattice parameters of SrZrS 3 and other CPs. 20,57 The likely reason for this problem is the incorrect treatment of long-range vdW interactions by semilocal functionals.…”
Section: Effect Of Long-range Dispersion Interactions Onsupporting
confidence: 51%
See 2 more Smart Citations
“…the CP Structure. It follows from the results presented in our previous work 33 and other reports 57 that the PBE functional tends to slightly overestimate the lattice parameters of SrZrS 3 and other CPs. 20,57 The likely reason for this problem is the incorrect treatment of long-range vdW interactions by semilocal functionals.…”
Section: Effect Of Long-range Dispersion Interactions Onsupporting
confidence: 51%
“…A positive uniform background charge was considered in calculations of hypothetical negatively charged systems discussed in Section 3.2. To account for vdW interactions, dispersion corrections were employed using the zero damping DFT-D3 method proposed by Grimme et al 42,43 Building on the preliminary results from our previous report, 33 we focus here on the most relevant phase of each of the ABX 3 (A = Ca, Sr, Ba; X = S, Se) compositions, which is the DP phase that can gradually transform into the C phase upon heating (see Figure 1). The relation between the lattice geometries of the DP and C phases is explained in Section SII of the Supporting Information (SI).…”
Section: Methodsmentioning
confidence: 99%
See 1 more Smart Citation
“…According to the reported literature, most experimental and theoretical works mainly focused on the structure and optoelectronic properties of BaZrS 3 , 11,18–20,22,28,29,40,41 and some theoretical computations were conducted to study the stability and properties of AB(S/Se) 3 , such as CaZrS 3 , 43 SrZrS 3 , 33 CaZrSe 3 , 12,34 BaZrSe 3 , 30 CaHfSe 3 , 12 and SrHfSe 3 . 16 To date, few experimental and theoretical studies have been conducted to examine the fundamental physical properties of different phases of Zr-based chalcogenide perovskites AZrS 3− x Se x (A = Ca, Sr, and Ba; x = 0, 1, 2, 3).…”
Section: Introductionmentioning
confidence: 99%
“…32 A detailed theoretical study was recently carried out to investigate the effect of temperature on the band gap of SrZrS 3 . 33 The fundamental lattice transport properties of CaZrSe 3 have been probed by employing first-principles calculations. 34 Halide perovskites are usually composed of earth-abundant elements and can be synthesized by common low-cost methods.…”
Section: Introductionmentioning
confidence: 99%